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

• ChemBase编号: 856452
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C2N(Cc3c(ccc(c3)OC)OC)CCc3c2nc[nH]3)c(n(nc1)C)C
• Canonical SMILES: COc1ccc(cc1CN1CCc2c(C1c1cnn(c1C)C)nc[nH]2)OC
• InChI: InChI=1S/C20H25N5O2/c1-13-16(10-23-24(13)2)20-19-17(21-12-22-19)7-8-25(20)11-14-9-15(26-3)5-6-18(14)27-4/h5-6,9-10,12,20H,7-8,11H2,1-4H3,(H,21,22)
• InChIKey: KSTKRDFUOCKHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,5-dimethoxyphenyl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{5-[(2,5-dimethoxyphenyl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1,5-dimethylpyrazole
• 别名: 5-(2,5-dimethoxybenzyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7274279
• LogD (pH = 7.4): 1.530736
• Log P: 1.5818139
• 摩尔折射率: 116.2808 cm^3
• 极化性: 39.77358 Å^3
• 极化表面积: 68.2 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: 0.73
• LOG S: -1.49
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 5