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

• ChemBase编号: 669974
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C20H28N4O2/c1-26-20-5-4-15(10-16(20)12-23-7-2-3-8-23)11-24-9-6-18-17(13-24)19(14-25)22-21-18/h4-5,10,25H,2-3,6-9,11-14H2,1H3,(H,21,22)
• InChIKey: SLQNATPWSFBTKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.853583
• LogD (pH = 7.4): -0.115524106
• Log P: 1.1781329
• 摩尔折射率: 105.0388 cm^3
• 极化性: 39.78272 Å^3
• 极化表面积: 64.62 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: 0.47
• LOG S: -1.19
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6