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

• ChemBase编号: 336693
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)c1c(ccc(c1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(CCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C16H20ClN3O/c1-10-5-6-13(17)9-15(10)16(21)20(4)8-7-14-11(2)18-19-12(14)3/h5-6,9H,7-8H2,1-4H3,(H,18,19)
• InChIKey: CTFNUKZXLSHHJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0335612
• LogD (pH = 7.4): 3.0369112
• Log P: 3.0369542
• 摩尔折射率: 87.572 cm^3
• 极化性: 32.24431 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.91
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4