N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 640660
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c2n(nc1)cccc2)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C16H21N3O3/c1-18(11-16(12-20)5-8-22-9-6-16)15(21)13-10-17-19-7-3-2-4-14(13)19/h2-4,7,10,20H,5-6,8-9,11-12H2,1H3
• InChIKey: NUEKTXRLKOORJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3201813
• LogD (pH = 7.4): 0.3201918
• Log P: 0.32019195
• 摩尔折射率: 94.316 cm^3
• 极化性: 32.117313 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.29
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4