N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 387365
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(nccc1)c1cc(CNC(=O)COc2cnccc2)ccc1
• Canonical SMILES: O=C(COc1cccnc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N4O2/c22-17(13-23-16-6-2-7-18-12-16)19-11-14-4-1-5-15(10-14)21-9-3-8-20-21/h1-10,12H,11,13H2,(H,19,22)
• InChIKey: LKLUVJQLOQYAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-3-yloxy)acetamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.827981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2371899
• LogD (pH = 7.4): 1.3020012
• Log P: 1.3029106
• 摩尔折射率: 86.1421 cm^3
• 极化性: 33.505745 Å^3
• 极化表面积: 69.04 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: 1.71
• LOG S: -2.91
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6