N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 431684
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cccc2n1ncc2)C
• InChI: InChI=1S/C18H19N3O2/c1-20(13-11-17(22)14-6-3-2-4-7-14)18(23)16-9-5-8-15-10-12-19-21(15)16/h2-10,12,17,22H,11,13H2,1H3
• InChIKey: YLIUNHDMTHNBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methylpyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8752198
• LogD (pH = 7.4): 1.8752737
• Log P: 1.8752744
• 摩尔折射率: 100.1677 cm^3
• 极化性: 34.363255 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.5
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5