3-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 598692
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CC(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)CC(c1ccccc1Cl)c1ccccc1)C
• InChI: InChI=1S/C21H22ClN3O/c1-15-12-17(24-23-15)14-25(2)21(26)13-19(16-8-4-3-5-9-16)18-10-6-7-11-20(18)22/h3-12,19H,13-14H2,1-2H3,(H,23,24)
• InChIKey: PCAKHWJMBBTFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.030367
• LogD (pH = 7.4): 4.030528
• Log P: 4.0305305
• 摩尔折射率: 105.9581 cm^3
• 极化性: 40.361435 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.63
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6