N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-2-(2-propyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 343473
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)Cn1c(ncc1)CCC
• Canonical SMILES: CCCc1nccn1CC(=O)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H22ClN5O/c1-3-6-17-21-9-10-24(17)13-19(26)22-18-11-14(2)23-25(18)12-15-7-4-5-8-16(15)20/h4-5,7-11H,3,6,12-13H2,1-2H3,(H,22,26)
• InChIKey: HDQWVLPBDIHCJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-2-(2-propyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl}-2-(2-propylimidazol-1-yl)acetamide
• 别名: N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-2-(2-propyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.048311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2576413
• LogD (pH = 7.4): 3.0683818
• Log P: 3.2359452
• 摩尔折射率: 114.1056 cm^3
• 极化性: 38.86853 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7