4-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 707228
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(C2N(Cc3c(c(ncc3CO)C)O)CCc3c2nc[nH]3)c(n(nc1)C)C
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(C1c1cnn(c1C)C)nc[nH]2)O)C
• InChI: InChI=1S/C19H24N6O2/c1-11-19(27)15(13(9-26)6-20-11)8-25-5-4-16-17(22-10-21-16)18(25)14-7-23-24(3)12(14)2/h6-7,10,18,26-27H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: RAWOPQHIXKIPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[4-(1,5-dimethylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.216282
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4260161
• LogD (pH = 7.4): -0.40311563
• Log P: -0.46847937
• 摩尔折射率: 114.5858 cm^3
• 极化性: 38.684467 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.29
• LOG S: -1.09
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4