2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)formamido]-N-methylpentanamide

• ChemBase编号: 685916
• 分子式: C12H19ClN4O2
• 平均质量: 286.75786
• 单一同位素质量: 286.11965355
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)NC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C12H19ClN4O2/c1-5-6-8(11(18)14-3)15-12(19)10-9(13)7(2)16-17(10)4/h8H,5-6H2,1-4H3,(H,14,18)(H,15,19)
• InChIKey: XWEIMZBMZWSSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)formamido]-N-methylpentanamide
• IUPAC传统名: 2-[(4-chloro-2,5-dimethylpyrazol-3-yl)formamido]-N-methylpentanamide
• 别名: N~2~-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N~1~-methylnorvalinamide

理论计算性质

JChem

• Acid pKa: 13.364698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5613869
• LogD (pH = 7.4): 0.56140953
• Log P: 0.56141025
• 摩尔折射率: 84.6327 cm^3
• 极化性: 27.77922 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.19
• LOG S: -2.76
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5