5-methyl-2-phenyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-imidazole-4-carboxamide

• ChemBase编号: 734608
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N5OS/c1-13-16(23-17(21-13)14-7-3-2-4-8-14)18(25)20-11-15-12-26-19(22-15)24-9-5-6-10-24/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,20,25)(H,21,23)
• InChIKey: WELNOIGRIQIJRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.609644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1954074
• LogD (pH = 7.4): 3.1996756
• Log P: 3.2021031
• 摩尔折射率: 113.6089 cm^3
• 极化性: 38.99436 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5