N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 661481
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)ncc[nH]1
• Canonical SMILES: CN(C(=O)c1ncc[nH]1)CCc1scnc1C
• InChI: InChI=1S/C11H14N4OS/c1-8-9(17-7-14-8)3-6-15(2)11(16)10-12-4-5-13-10/h4-5,7H,3,6H2,1-2H3,(H,12,13)
• InChIKey: OMUQXBCAIPOODM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.830882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46339974
• LogD (pH = 7.4): 0.4644692
• Log P: 0.4660498
• 摩尔折射率: 66.4238 cm^3
• 极化性: 24.69732 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4