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

• ChemBase编号: 394730
• 分子式: C24H24N6O2S
• 平均质量: 460.55136
• 单一同位素质量: 460.16814504
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c3c(c1)cccc3)C2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C24H24N6O2S/c31-23(26-12-21-25-8-10-33-21)22-17-14-29(9-7-20(17)30(28-22)13-15-5-6-15)24(32)19-11-16-3-1-2-4-18(16)27-19/h1-4,8,10-11,15,27H,5-7,9,12-14H2,(H,26,31)
• InChIKey: FECCEJYCXLKCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(1H-indole-2-carbonyl)-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-(1H-indole-2-carbonyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(1H-indol-2-ylcarbonyl)-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: 12.304054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8705024
• LogD (pH = 7.4): 1.8706918
• Log P: 1.870699
• 摩尔折射率: 137.4004 cm^3
• 极化性: 48.186954 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -7.14
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6