3-(2-chlorophenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide

• ChemBase编号: 582259
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)CC(c1ccccc1Cl)c1ccccc1)C)C
• InChI: InChI=1S/C22H24ClN3O/c1-16-18(15-26(3)24-16)14-25(2)22(27)13-20(17-9-5-4-6-10-17)19-11-7-8-12-21(19)23/h4-12,15,20H,13-14H2,1-3H3
• InChIKey: KXBNXXNQNBDPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0038376
• LogD (pH = 7.4): 4.0045347
• Log P: 4.0045433
• 摩尔折射率: 121.1381 cm^3
• 极化性: 42.120453 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: 3.55
• LOG S: -5.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6