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

• ChemBase编号: 467987
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12C(N(Cc3ncnn3CC)CCc1[nH]cn2)CCc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1CCc1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H24N6/c1-2-25-18(21-14-23-25)12-24-11-10-16-19(22-13-20-16)17(24)9-8-15-6-4-3-5-7-15/h3-7,13-14,17H,2,8-12H2,1H3,(H,20,22)
• InChIKey: LHOZOAOPSGGEJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.000155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2310736
• LogD (pH = 7.4): 2.1077087
• Log P: 2.17428
• 摩尔折射率: 110.8104 cm^3
• 极化性: 37.54693 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6