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

• ChemBase编号: 314750
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1ccc(F)cc1)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H27FN4O/c1-28(2)24(30)23-21-14-20(26-15-17-8-10-19(25)11-9-17)12-13-22(21)29(27-23)16-18-6-4-3-5-7-18/h3-11,20,26H,12-16H2,1-2H3
• InChIKey: IZEQHIZKGUALLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(4-fluorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(4-fluorobenzyl)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): 0.7057321
• LogD (pH = 7.4): 1.9869798
• Log P: 3.8319247
• 摩尔折射率: 128.5181 cm^3
• 极化性: 44.105007 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6