N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 430818
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: n1n(c2c(c1CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C21H23FN4O2/c1-13-5-7-19-15(10-13)18(25-26(19)3)12-23-20(27)8-9-21(28)24-17-11-14(2)4-6-16(17)22/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: ACNMCEXRRODAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8747733
• LogD (pH = 7.4): 2.8747685
• Log P: 2.87478
• 摩尔折射率: 118.1535 cm^3
• 极化性: 40.78601 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6