1-(cyclopropylmethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 458989
• 分子式: C25H27N7OS
• 平均质量: 473.59318
• 单一同位素质量: 473.19977952
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n[nH]c1)c1ccccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c[nH]nc1c1ccccc1)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C25H27N7OS/c33-25(27-13-22-26-9-11-34-22)24-20-16-31(10-8-21(20)32(30-24)14-17-6-7-17)15-19-12-28-29-23(19)18-4-2-1-3-5-18/h1-5,9,11-12,17H,6-8,10,13-16H2,(H,27,33)(H,28,29)
• InChIKey: FABJHOBUMSZWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.729411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1432594
• LogD (pH = 7.4): 2.6252704
• Log P: 2.8325999
• 摩尔折射率: 144.5589 cm^3
• 极化性: 51.171844 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.74
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 8