3-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-4H-1,2,4-triazole

• ChemBase编号: 508522
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(Cc1n(cnn1)C(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)25-12-20-23-18(25)11-24-9-8-16-17(10-24)22-19(21-16)14-4-6-15(26-3)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)
• InChIKey: VWMCZYQLEMIQMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.323995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.116527386
• LogD (pH = 7.4): 1.1427237
• Log P: 1.1917086
• 摩尔折射率: 113.0703 cm^3
• 极化性: 38.97318 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.67
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5