N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 826022
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: C(=O)(c1[nH]cnc1)N(Cc1c(ccs1)C)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc[nH]1)Cc1sccc1C)C
• InChI: InChI=1S/C14H19N3OS/c1-4-11(3)17(8-13-10(2)5-6-19-13)14(18)12-7-15-9-16-12/h5-7,9,11H,4,8H2,1-3H3,(H,15,16)
• InChIKey: KLIBJLAGVDJKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)-3H-imidazole-4-carboxamide
• 别名: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.434815
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3771572
• LogD (pH = 7.4): 2.5134335
• Log P: 2.5194507
• 摩尔折射率: 77.9972 cm^3
• 极化性: 29.204027 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5