4-(4-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 662695
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,25)10-8-15-4-6-16(7-5-15)12-23-11-9-19-17(13-23)18(14-24)21-22(19)3/h4-7,24-25H,8-14H2,1-3H3
• InChIKey: BNUBIGFQGWRBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.995279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09686088
• LogD (pH = 7.4): 1.4859475
• Log P: 1.7753178
• 摩尔折射率: 112.9368 cm^3
• 极化性: 38.77449 Å^3
• 极化表面积: 61.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -1.37
• 极化表面积: 61.52 Å^2