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

• ChemBase编号: 573150
• 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)NCCc1c(F)cccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1ccccc1F)CC2)Cc1ccccc1)C
• InChI: InChI=1S/C25H29FN4O/c1-29(2)25(31)24-21-16-20(27-15-14-19-10-6-7-11-22(19)26)12-13-23(21)30(28-24)17-18-8-4-3-5-9-18/h3-11,20,27H,12-17H2,1-2H3
• InChIKey: KYIHXHOZYWLZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[2-(2-fluorophenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[2-(2-fluorophenyl)ethyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-{[2-(2-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): 0.9308588
• LogD (pH = 7.4): 1.9241396
• Log P: 4.120586
• 摩尔折射率: 133.2731 cm^3
• 极化性: 45.873344 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: -5.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7