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

• ChemBase编号: 734892
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-21-20(25)19-17-13-16(23-11-5-6-12-23)9-10-18(17)24(22-19)14-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,21,25)
• InChIKey: YEQXVTIIUMZQNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178129
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.54961604
• LogD (pH = 7.4): 1.1299497
• Log P: 2.529919
• 摩尔折射率: 111.6281 cm^3
• 极化性: 37.8168 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4