5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 457148
• 分子式: C22H30F2N4O
• 平均质量: 404.4966064
• 单一同位素质量: 404.23876804
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1c(F)ccc(c1F)C)C(=O)N(C)C)C
• InChI: InChI=1S/C22H30F2N4O/c1-13(2)12-28-19-9-7-15(10-16(19)21(26-28)22(29)27(4)5)25-11-17-18(23)8-6-14(3)20(17)24/h6,8,13,15,25H,7,9-12H2,1-5H3
• InChIKey: QQHTVDSXZBYCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,6-difluoro-3-methylbenzyl)amino]-1-isobutyl-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): 1.4553255
• LogD (pH = 7.4): 3.1876426
• Log P: 4.0078783
• 摩尔折射率: 122.9073 cm^3
• 极化性: 41.506134 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: 2.92
• LOG S: -5.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5