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

• ChemBase编号: 355940
• 分子式: C24H25N7O2S
• 平均质量: 475.566
• 单一同位素质量: 475.17904408
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(c1)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C24H25N7O2S/c32-22(15-30-13-17-3-1-2-4-19(17)27-30)29-9-7-20-18(14-29)23(28-31(20)12-16-5-6-16)24(33)26-11-21-25-8-10-34-21/h1-4,8,10,13,16H,5-7,9,11-12,14-15H2,(H,26,33)
• InChIKey: ZLGBFSIVNMBQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[2-(2H-indazol-2-yl)acetyl]-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-[2-(indazol-2-yl)acetyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2H-indazol-2-ylacetyl)-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: 13.700248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4753116
• LogD (pH = 7.4): 1.4755206
• Log P: 1.4755235
• 摩尔折射率: 150.2464 cm^3
• 极化性: 49.36367 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.44
• LOG S: -6.24
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7