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

• ChemBase编号: 710967
• 分子式: C25H28N6OS
• 平均质量: 460.59442
• 单一同位素质量: 460.20453055
• SMILES: c12c(nn(c1CCN(C2)Cc1cn(c2c1cccc2)C)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cn(c2c1cccc2)C)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C25H28N6OS/c1-29-14-18(19-4-2-3-5-21(19)29)15-30-10-8-22-20(16-30)24(28-31(22)13-17-6-7-17)25(32)27-12-23-26-9-11-33-23/h2-5,9,11,14,17H,6-8,10,12-13,15-16H2,1H3,(H,27,32)
• InChIKey: YAWYSRHEMYPFSK-UHFFFAOYSA-N

名称和登记号

名称

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

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.815335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6686382
• LogD (pH = 7.4): 2.364214
• Log P: 2.8177783
• 摩尔折射率: 142.0905 cm^3
• 极化性: 50.377487 Å^3

Provided by Chembridge

• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.49