4-chloro-N-(3-chloro-4-propanamidophenyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 743825
• 分子式: C14H14Cl2N4O2
• 平均质量: 341.19256
• 单一同位素质量: 340.04938107
• SMILES: c1(C(=O)Nc2cc(c(NC(=O)CC)cc2)Cl)n(ncc1Cl)C
• Canonical SMILES: CCC(=O)Nc1ccc(cc1Cl)NC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C14H14Cl2N4O2/c1-3-12(21)19-11-5-4-8(6-9(11)15)18-14(22)13-10(16)7-17-20(13)2/h4-7H,3H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: VSARYNGONTWKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-chloro-4-propanamidophenyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-(3-chloro-4-propanamidophenyl)-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-chloro-4-(propionylamino)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.232263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5593262
• LogD (pH = 7.4): 2.5593212
• Log P: 2.5593274
• 摩尔折射率: 99.4719 cm^3
• 极化性: 32.152935 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.46
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4