N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 534630
• 分子式: C11H16N8OS
• 平均质量: 308.36274
• 单一同位素质量: 308.11677817
• SMILES: c12C(C(=O)NCCSc3n(nnn3)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCSc1nnnn1C
• InChI: InChI=1S/C11H16N8OS/c1-19-11(16-17-18-19)21-5-4-13-10(20)9-8-7(2-3-12-9)14-6-15-8/h6,9,12H,2-5H2,1H3,(H,13,20)(H,14,15)
• InChIKey: ITONGDNZGSNPDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.879869
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3686342
• LogD (pH = 7.4): -1.2291843
• Log P: -1.1291953
• 摩尔折射率: 91.7361 cm^3
• 极化性: 29.72157 Å^3
• 极化表面积: 113.41 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: 6
• 质子供体: 3
• Log P: -2.12
• LOG S: -0.95
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5