N'-(3-chloro-4-fluorophenyl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]butanediamide

• ChemBase编号: 589710
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-10(13-9-23(3)22-11(13)2)20-16(24)6-7-17(25)21-12-4-5-15(19)14(18)8-12/h4-5,8-10H,6-7H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: LIXQEXQAWAJDKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]butanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]succinamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.653901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8988992
• LogD (pH = 7.4): 1.8995686
• Log P: 1.8995774
• 摩尔折射率: 106.0807 cm^3
• 极化性: 35.36745 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: 2.24
• LOG S: -3.79
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6