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

• ChemBase编号: 350007
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)c(CO)nn2C
• InChI: InChI=1S/C17H23N3O3/c1-19-16-6-7-20(11-14(16)15(12-22)18-19)10-13-4-2-3-5-17(13)23-9-8-21/h2-5,21-22H,6-12H2,1H3
• InChIKey: UYEJYFVOOHXKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.97932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.085268
• LogD (pH = 7.4): 0.16039921
• Log P: 0.26451278
• 摩尔折射率: 100.4634 cm^3
• 极化性: 34.011795 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.63
• LOG S: 0.03
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6