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

• ChemBase编号: 319594
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C2c3nc[nH]c3CCN2)nc(nn1CC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)C1NCCc2c1nc[nH]2)CC
• InChI: InChI=1S/C19H24N6O2/c1-4-25-19(18-17-13(7-8-20-18)21-11-22-17)23-16(24-25)10-12-5-6-14(26-2)15(9-12)27-3/h5-6,9,11,18,20H,4,7-8,10H2,1-3H3,(H,21,22)
• InChIKey: LTHQEEZZJYFNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,2,4-triazole
• 别名: 4-[3-(3,4-dimethoxybenzyl)-1-ethyl-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5886934
• LogD (pH = 7.4): 1.4032475
• Log P: 1.4474473
• 摩尔折射率: 113.97 cm^3
• 极化性: 38.907024 Å^3
• 极化表面积: 89.88 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: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.43
• 极化表面积: 89.88 Å^2
• 可自由旋转的化学键: 6