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

• ChemBase编号: 839716
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: c1(nc(sc1)C)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C11H14N4OS/c1-3-15-7-12-4-9(15)5-13-11(16)10-6-17-8(2)14-10/h4,6-7H,3,5H2,1-2H3,(H,13,16)
• InChIKey: KSFKRSMKUYZENE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15434769
• LogD (pH = 7.4): 0.28894958
• Log P: 0.32175824
• 摩尔折射率: 66.4004 cm^3
• 极化性: 24.623112 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3