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

• ChemBase编号: 848134
• 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)NCc1cc(c(cc1)C)F)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H29FN4O/c1-17-9-10-19(13-22(17)26)15-27-20-11-12-23-21(14-20)24(25(31)29(2)3)28-30(23)16-18-7-5-4-6-8-18/h4-10,13,20,27H,11-12,14-16H2,1-3H3
• InChIKey: VUIPZFNOQVIUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(3-fluoro-4-methylbenzyl)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): 1.2224698
• LogD (pH = 7.4): 2.513656
• Log P: 4.345346
• 摩尔折射率: 133.5593 cm^3
• 极化性: 45.870323 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: 2.88
• LOG S: -6.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6