1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{[1-(3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}propan-1-one

• ChemBase编号: 556218
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(n(nnn1)c1cc(ccc1)C)SC(C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: Cc1cccc(c1)n1nnnc1SC(C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C17H19N7OS/c1-11-4-3-5-13(8-11)24-17(20-21-22-24)26-12(2)16(25)23-7-6-14-15(9-23)19-10-18-14/h3-5,8,10,12H,6-7,9H2,1-2H3,(H,18,19)
• InChIKey: YNKAMHWKKUAHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{[1-(3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}propan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-{[1-(3-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}propan-1-one
• 别名: 5-(2-{[1-(3-methylphenyl)-1H-tetrazol-5-yl]thio}propanoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0997446
• LogD (pH = 7.4): 1.614374
• Log P: 1.631045
• 摩尔折射率: 102.9507 cm^3
• 极化性: 38.44989 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.99
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4