2-{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine

• ChemBase编号: 329421
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ncccc1)Cc1ncnn1CC
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C16H19N7/c1-2-23-14(19-11-21-23)9-22-8-6-12-15(20-10-18-12)16(22)13-5-3-4-7-17-13/h3-5,7,10-11,16H,2,6,8-9H2,1H3,(H,18,20)
• InChIKey: IHIVCCKCVODLNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.919441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14412646
• LogD (pH = 7.4): 0.56828076
• Log P: 0.60922784
• 摩尔折射率: 98.9255 cm^3
• 极化性: 33.041504 Å^3
• 极化表面积: 75.52 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: -0.39
• LOG S: -0.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4