2-(5-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 314136
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: n1c(noc1CN1C(c2c(nc[nH]2)CC1)c1ncccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCc2c(C1c1ccccn1)[nH]cn2
• InChI: InChI=1S/C20H17ClN6O/c21-14-6-4-13(5-7-14)20-25-17(28-26-20)11-27-10-8-15-18(24-12-23-15)19(27)16-3-1-2-9-22-16/h1-7,9,12,19H,8,10-11H2,(H,23,24)
• InChIKey: NGBAFEYZSGTKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1605844
• 摩尔折射率: 116.6152 cm^3
• 极化性: 40.774582 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.517705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4304872
• LogD (pH = 7.4): 3.1310108

Provided by Chembridge

• Log P: 1.86
• LOG S: -4.38
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1