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

• ChemBase编号: 559873
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCCC)C(=O)NCC
• Canonical SMILES: CCCCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCC
• InChI: InChI=1S/C21H30N4O/c1-3-5-13-23-17-11-12-19-18(14-17)20(21(26)22-4-2)24-25(19)15-16-9-7-6-8-10-16/h6-10,17,23H,3-5,11-15H2,1-2H3,(H,22,26)
• InChIKey: DPFGICHAFJBEET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.285147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20875254
• LogD (pH = 7.4): 0.9904747
• Log P: 3.4217806
• 摩尔折射率: 117.4146 cm^3
• 极化性: 40.38999 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.05
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5