methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 342880
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(nn2c(c1)CN(Cc1c3c([nH]c1)c(ccc3)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C19H22N4O2/c1-13-5-3-6-16-14(10-20-18(13)16)11-22-7-4-8-23-15(12-22)9-17(21-23)19(24)25-2/h3,5-6,9-10,20H,4,7-8,11-12H2,1-2H3
• InChIKey: KBCKXJNMKMNSBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(7-methyl-1H-indol-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8527996
• LogD (pH = 7.4): 2.411072
• Log P: 2.6769223
• Molar Refractivity: 108.6716 cm^3
• Polarizability: 38.052135 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -3.14
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4