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

• ChemBase编号: 672311
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(C(=O)NCCc2c([nH]nc2C)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCc1c(C)n[nH]c1C)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-9-13(10(2)21-20-9)6-7-18-16(23)14-8-12(19-11(3)22)4-5-15(14)17/h4-5,8H,6-7H2,1-3H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: RBYBONAYJBXKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-acetamidobenzamide
• IUPAC传统名: 2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-acetamidobenzamide
• 别名: 5-(acetylamino)-2-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.236177
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5341737
• LogD (pH = 7.4): 1.5375236
• Log P: 1.537567
• 摩尔折射率: 92.4971 cm^3
• 极化性: 33.579597 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 0.61
• LOG S: -2.16
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5