2-methyl-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1H-imidazole-4-carboxamide

• ChemBase编号: 496232
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nc([nH]c1)C)C(=O)Nc1sc(nn1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCc1nnc(s1)NC(=O)c1c[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-3-5-12(6-4-10)23-8-7-14-20-21-16(24-14)19-15(22)13-9-17-11(2)18-13/h3-6,9H,7-8H2,1-2H3,(H,17,18)(H,19,21,22)
• InChIKey: OKVGZGBJIDNIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1H-imidazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1H-imidazole-4-carboxamide
• 别名: 2-methyl-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.67465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.26483
• LogD (pH = 7.4): 2.2860608
• Log P: 2.3052742
• 摩尔折射率: 93.5629 cm^3
• 极化性: 34.151165 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.75
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6