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

• ChemBase编号: 409494
• 分子式: C24H26F2N4O
• 平均质量: 424.4862464
• 单一同位素质量: 424.20746791
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1cc(c(cc1)F)F)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)F)Cc1ccccc1)C
• InChI: InChI=1S/C24H26F2N4O/c1-29(2)24(31)23-19-13-18(27-14-17-8-10-20(25)21(26)12-17)9-11-22(19)30(28-23)15-16-6-4-3-5-7-16/h3-8,10,12,18,27H,9,11,13-15H2,1-2H3
• InChIKey: OQOCPGKUEJIHPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(3,4-difluorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(3,4-difluorophenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(3,4-difluorobenzyl)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): 0.9159342
• LogD (pH = 7.4): 2.353333
• Log P: 3.9746268
• 摩尔折射率: 128.7345 cm^3
• 极化性: 43.78482 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: 2.46
• LOG S: -5.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6