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

• ChemBase编号: 716953
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H19N5OS/c1-24(13-16-12-17(23-22-16)18-8-5-11-27-18)19(26)14-25-10-9-21-20(25)15-6-3-2-4-7-15/h2-12H,13-14H2,1H3,(H,22,23)
• InChIKey: UJBAVDCWPIRFNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(2-phenylimidazol-1-yl)-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}acetamide
• 别名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.684351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4181123
• LogD (pH = 7.4): 2.9618104
• Log P: 2.980497
• 摩尔折射率: 116.5429 cm^3
• 极化性: 42.00053 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6