methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 406923
• Molecular Formular: C24H27N5O5S
• Molecular Mass: 497.56668
• Monoisotopic Mass: 497.17328999
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCc2c(c(cc(=O)n2CC1)OCCc1c(ncs1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2scnc2C)cc(=O)n2c1CCN(CC2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H27N5O5S/c1-14-19(35-13-25-14)7-11-34-18-12-20(30)29-10-9-28(8-6-17(29)21(18)24(32)33-2)23(31)22-15-4-3-5-16(15)26-27-22/h12-13H,3-11H2,1-2H3,(H,26,27)
• InChIKey: JLKWUFNTVNLJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-7-oxo-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940688
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.998337
• LogD (pH = 7.4): 0.9995801
• Log P: 0.9995961
• Molar Refractivity: 132.5716 cm^3
• Polarizability: 48.484486 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.64
• LOG S: -5.48
• Polar Surface Area: 119.41 Å^2
• Rotatable Bonds: 6