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

• ChemBase编号: 536053
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCc1ccc(F)cc1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H29FN4O/c1-29(2)25(31)24-22-16-21(27-15-14-18-8-10-20(26)11-9-18)12-13-23(22)30(28-24)17-19-6-4-3-5-7-19/h3-11,21,27H,12-17H2,1-2H3
• InChIKey: CXOUSRBNXPJMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[2-(4-fluorophenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[2-(4-fluorophenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-{[2-(4-fluorophenyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91406447
• LogD (pH = 7.4): 1.7673136
• Log P: 4.120586
• 摩尔折射率: 133.2731 cm^3
• 极化性: 45.871593 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.02
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7