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

• ChemBase编号: 637882
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NC1CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-21(26)20-18-13-17(23-16-9-5-6-10-16)11-12-19(18)25(24-20)14-15-7-3-2-4-8-15/h2-4,7-8,16-17,23H,5-6,9-14H2,1H3,(H,22,26)
• InChIKey: TYTZZBXTNWEJLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178337
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1235719
• LogD (pH = 7.4): 0.5736863
• Log P: 3.0957754
• 摩尔折射率: 115.2056 cm^3
• 极化性: 39.659187 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.59
• LOG S: -4.57
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5