{5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 827311
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C17H23N3O2/c1-11-12(2)17(22-3)5-4-13(11)8-20-7-6-15-14(9-20)16(10-21)19-18-15/h4-5,21H,6-10H2,1-3H3,(H,18,19)
• InChIKey: FVPCGUKFESQSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(4-methoxy-2,3-dimethylphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: [5-(4-methoxy-2,3-dimethylbenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.238133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0029529466
• LogD (pH = 7.4): 1.5770712
• Log P: 1.8577815
• 摩尔折射率: 89.0375 cm^3
• 极化性: 33.31068 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.6
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4