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

• ChemBase编号: 570678
• 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)NCc1c(ccc(c1)F)C)C(=O)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C)C
• InChI: InChI=1S/C25H29FN4O/c1-17-9-10-20(26)13-19(17)15-27-21-11-12-23-22(14-21)24(25(31)29(2)3)28-30(23)16-18-7-5-4-6-8-18/h4-10,13,21,27H,11-12,14-16H2,1-3H3
• InChIKey: UONFGFVQEGDEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(5-fluoro-2-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): 1.2207745
• LogD (pH = 7.4): 2.5069199
• Log P: 4.345346
• 摩尔折射率: 133.5593 cm^3
• 极化性: 45.868813 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: 2.83
• LOG S: -5.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6