N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 747400
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2ncccc2)C(CO)CC)c2n(nc1)cccc2
• Canonical SMILES: CCC(N(C(=O)c1cnn2c1cccc2)Cc1ccccn1)CO
• InChI: InChI=1S/C18H20N4O2/c1-2-15(13-23)21(12-14-7-3-5-9-19-14)18(24)16-11-20-22-10-6-4-8-17(16)22/h3-11,15,23H,2,12-13H2,1H3
• InChIKey: JYUPMGUBBMIMSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6207736
• LogD (pH = 7.4): 1.6382161
• Log P: 1.6384434
• 摩尔折射率: 102.0183 cm^3
• 极化性: 35.308624 Å^3
• 极化表面积: 70.73 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: 1
• Log P: 1.53
• LOG S: -1.58
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6