N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(2-phenyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 539270
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1c(scc1CC(=O)NCc1c(n2cncc2)nccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C20H17N5OS/c26-18(11-17-13-27-20(24-17)15-5-2-1-3-6-15)23-12-16-7-4-8-22-19(16)25-10-9-21-14-25/h1-10,13-14H,11-12H2,(H,23,26)
• InChIKey: RIITVDRWSGTIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5103939
• LogD (pH = 7.4): 2.9376915
• Log P: 2.9615636
• 摩尔折射率: 124.7401 cm^3
• 极化性: 40.21737 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6