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

• ChemBase编号: 590193
• 分子式: C24H26N6OS
• 平均质量: 446.56784
• 单一同位素质量: 446.18888048
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C24H26N6OS/c31-24(26-12-22-25-8-10-32-22)23-19-15-29(9-7-21(19)30(28-23)13-16-5-6-16)14-18-11-17-3-1-2-4-20(17)27-18/h1-4,8,10-11,16,27H,5-7,9,12-15H2,(H,26,31)
• InChIKey: RXMMCOMYPNHYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(1H-indol-2-ylmethyl)-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-indol-2-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(1H-indol-2-ylmethyl)-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: 13.809167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1486485
• LogD (pH = 7.4): 2.40646
• Log P: 2.5141034
• 摩尔折射率: 137.0713 cm^3
• 极化性: 48.616943 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -6.05
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 7