1-benzyl-N-ethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 462756
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)Cc1ccccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CC(CC2)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-22-21(26)20-18-14-17(24-12-6-7-13-24)10-11-19(18)25(23-20)15-16-8-4-3-5-9-16/h3-5,8-9,17H,2,6-7,10-15H2,1H3,(H,22,26)
• InChIKey: NSRBNFKGPHAJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-ethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-N-ethyl-5-(pyrrolidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-N-ethyl-5-(1-pyrrolidinyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.284948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19277236
• LogD (pH = 7.4): 1.4868125
• Log P: 2.8867269
• 摩尔折射率: 116.3767 cm^3
• 极化性: 39.659176 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4