3-(3-chlorophenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase编号: 358411
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1(ncc(c1)CN(C(=O)CCc1cc(Cl)ccc1)C)C(C)C
• Canonical SMILES: Clc1cccc(c1)CCC(=O)N(Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C17H22ClN3O/c1-13(2)21-12-15(10-19-21)11-20(3)17(22)8-7-14-5-4-6-16(18)9-14/h4-6,9-10,12-13H,7-8,11H2,1-3H3
• InChIKey: AHLOHJYTTGCBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(3-chlorophenyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2256627
• LogD (pH = 7.4): 3.2257323
• Log P: 3.225733
• 摩尔折射率: 101.0704 cm^3
• 极化性: 34.448875 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.78
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5