N-({1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase编号: 327324
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C(=O)Cn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1n[nH]c2c1cccc2)Cn1cnnn1
• InChI: InChI=1S/C17H20N8O2/c26-15(10-25-11-19-22-23-25)24-7-3-4-12(9-24)8-18-17(27)16-13-5-1-2-6-14(13)20-21-16/h1-2,5-6,11-12H,3-4,7-10H2,(H,18,27)(H,20,21)
• InChIKey: SGYQUOAYUBRGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide
• 别名: N-({1-[2-(1H-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.228328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4337065
• LogD (pH = 7.4): -0.4398704
• Log P: -0.43362695
• 摩尔折射率: 111.0932 cm^3
• 极化性: 37.40068 Å^3
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.05
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 5