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

• ChemBase编号: 864140
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)CN1Cc2c([nH]nc2CO)CC1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C20H27N5O/c1-14(2)7-10-25-19-6-4-3-5-17(19)21-20(25)12-24-9-8-16-15(11-24)18(13-26)23-22-16/h3-6,14,26H,7-13H2,1-2H3,(H,22,23)
• InChIKey: QNJPAILQARLMRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238081
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5698752
• LogD (pH = 7.4): 2.1658866
• Log P: 2.1826289
• 摩尔折射率: 104.0483 cm^3
• 极化性: 40.720116 Å^3
• 极化表面积: 69.97 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: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.47
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6