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

• ChemBase编号: 496636
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc(nn1CCc1ccccc1)C(C)C)C1c2nc[nH]c2CCN1
• Canonical SMILES: CC(c1nn(c(n1)C1NCCc2c1nc[nH]2)CCc1ccccc1)C
• InChI: InChI=1S/C19H24N6/c1-13(2)18-23-19(17-16-15(8-10-20-17)21-12-22-16)25(24-18)11-9-14-6-4-3-5-7-14/h3-7,12-13,17,20H,8-11H2,1-2H3,(H,21,22)
• InChIKey: VRVURFKXJPTZAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0103805
• LogD (pH = 7.4): 2.8252585
• Log P: 2.869486
• 摩尔折射率: 110.1421 cm^3
• 极化性: 37.463886 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.76
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5