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

• ChemBase编号: 493439
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cc(C(=O)O)c(cc2)O)c(n(nc1)C)C
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCc2c(C1c1cnn(c1C)C)nc[nH]2
• InChI: InChI=1S/C19H21N5O3/c1-11-14(8-22-23(11)2)18-17-15(20-10-21-17)5-6-24(18)9-12-3-4-16(25)13(7-12)19(26)27/h3-4,7-8,10,18,25H,5-6,9H2,1-2H3,(H,20,21)(H,26,27)
• InChIKey: VXTAOXSESWMBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7733023
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.41180003
• LogD (pH = 7.4): -0.3623699
• Log P: 0.38363823
• 摩尔折射率: 112.5915 cm^3
• 极化性: 37.701397 Å^3
• 极化表面积: 107.27 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: 0.69
• LOG S: -1.89
• 极化表面积: 107.27 Å^2
• 可自由旋转的化学键: 4