2-(1H-imidazol-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 384615
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(nc(cs1)CNC(=O)c1c(c2ncc[nH]2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H19N5OS/c24-17(15-6-2-1-5-14(15)16-19-7-8-20-16)21-11-13-12-25-18(22-13)23-9-3-4-10-23/h1-2,5-8,12H,3-4,9-11H2,(H,19,20)(H,21,24)
• InChIKey: IHGKOLZIYATPDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0501802
• LogD (pH = 7.4): 2.5977075
• Log P: 2.6166916
• 摩尔折射率: 108.8312 cm^3
• 极化性: 37.227997 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: 0.58
• LOG S: -2.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5