2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 450826
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CSc1nc(n[nH]1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H18N6OS/c1-11-18-17(22-21-11)25-10-15(24)23-8-7-13-14(9-23)20-16(19-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,19,20)(H,18,21,22)
• InChIKey: ZKVGSUCTIPHBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.309047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6017333
• LogD (pH = 7.4): 1.7877758
• Log P: 1.8408641
• 摩尔折射率: 109.0682 cm^3
• 极化性: 37.448296 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4