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

• ChemBase编号: 494759
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1[nH]c(c(c1CCC(=O)NC(c1c(Cl)cccc1)C)C)C
• Canonical SMILES: O=C(NC(c1ccccc1Cl)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H20ClN3O/c1-10-11(2)19-20-15(10)8-9-16(21)18-12(3)13-6-4-5-7-14(13)17/h4-7,12H,8-9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: DVWMNVXDCZDECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 85.9762 cm^3
• 极化性: 32.53934 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.6504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1082327
• LogD (pH = 7.4): 3.1084688
• Log P: 3.1084716

Provided by Chembridge

• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.85