1-benzyl-5-{[2-(diethylamino)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 412239
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCN(CC)CC)C(=O)N(C)C
• Canonical SMILES: CCN(CCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)CC
• InChI: InChI=1S/C23H35N5O/c1-5-27(6-2)15-14-24-19-12-13-21-20(16-19)22(23(29)26(3)4)25-28(21)17-18-10-8-7-9-11-18/h7-11,19,24H,5-6,12-17H2,1-4H3
• InChIKey: PJBJRVOHWBIKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[2-(diethylamino)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[2-(diethylamino)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-{[2-(diethylamino)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9919846
• LogD (pH = 7.4): 0.42674375
• Log P: 2.69701
• 摩尔折射率: 131.2054 cm^3
• 极化性: 45.602383 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6