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

• ChemBase编号: 405168
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1cncn1C1CC1
• InChI: InChI=1S/C15H14N4OS2/c20-14(12-8-22-15(18-12)13-2-1-5-21-13)17-7-11-6-16-9-19(11)10-3-4-10/h1-2,5-6,8-10H,3-4,7H2,(H,17,20)
• InChIKey: ACLAKQOALPLFLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6397032
• LogD (pH = 7.4): 2.0786507
• Log P: 2.1093683
• 摩尔折射率: 96.4138 cm^3
• 极化性: 32.911263 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5