{4-[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol

• ChemBase编号: 666112
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)c2n(nc1)cccc2
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-14-16-6-4-15(5-7-16)11-17-8-10-22(13-17)20(25)18-12-21-23-9-2-1-3-19(18)23/h1-7,9,12,17,24H,8,10-11,13-14H2
• InChIKey: VJFWWCQAIBDJTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)methyl]phenyl}methanol
• 别名: (4-{[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.382958
• LogD (pH = 7.4): 2.3829684
• Log P: 2.3829687
• 摩尔折射率: 108.3742 cm^3
• 极化性: 37.31733 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.65
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4