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

• ChemBase编号: 438781
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(c(cc1C)OC)C)Cc1ncnn1CC
• Canonical SMILES: COc1cc(C)c(cc1C)C1N(CCc2c1nc[nH]2)Cc1ncnn1CC
• InChI: InChI=1S/C20H26N6O/c1-5-26-18(22-12-24-26)10-25-7-6-16-19(23-11-21-16)20(25)15-8-14(3)17(27-4)9-13(15)2/h8-9,11-12,20H,5-7,10H2,1-4H3,(H,21,23)
• InChIKey: GUGHCNBURSOMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[4-(4-methoxy-2,5-dimethylphenyl)-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-(4-methoxy-2,5-dimethylphenyl)-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-(4-methoxy-2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5272895
• LogD (pH = 7.4): 2.2650218
• Log P: 2.3102214
• 摩尔折射率: 118.0 cm^3
• 极化性: 39.98315 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: 1.95
• LOG S: -2.53
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5