N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 395547
• Molecular Formular: C22H23N5O3S
• Molecular Mass: 437.51472
• Monoisotopic Mass: 437.15216062
• SMILES: c12c(nn(c1CCN(C(=O)c1scnc1)C2)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1cncs1)C(=O)NC1CC1
• InChI: InChI=1S/C22H23N5O3S/c1-30-16-4-2-3-14(9-16)11-27-18-7-8-26(22(29)19-10-23-13-31-19)12-17(18)20(25-27)21(28)24-15-5-6-15/h2-4,9-10,13,15H,5-8,11-12H2,1H3,(H,24,28)
• InChIKey: AHUQPDOAELMYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-5-(1,3-thiazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-1-(3-methoxybenzyl)-5-(1,3-thiazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4385198
• LogD (pH = 7.4): 1.4385247
• Log P: 1.4385248
• Molar Refractivity: 128.6259 cm^3
• Polarizability: 43.73368 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -5.39
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5