N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanediamide

• ChemBase编号: 847592
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: c1(n(cnn1)CCC)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C18H24FN5O2/c1-4-9-24-12-20-22-16(24)11-23(3)18(26)8-7-17(25)21-15-10-13(2)5-6-14(15)19/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,21,25)
• InChIKey: KWKDVVWSVSKGLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]succinamide
• 别名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.153958
• LogD (pH = 7.4): 1.1540632
• Log P: 1.1540761
• 摩尔折射率: 99.9674 cm^3
• 极化性: 36.245193 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8