2-(3-methyl-1H-pyrazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 391750
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(nc(cc1)C)CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(Cn1ccc(n1)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-14-9-11-22(21-14)13-17(23)20-12-15-6-5-10-19-18(15)24-16-7-3-2-4-8-16/h2-11H,12-13H2,1H3,(H,20,23)
• InChIKey: DOWBOPKJWPTIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methylpyrazol-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(3-methyl-1H-pyrazol-1-yl)-N-[(2-phenoxy-3-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.51484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0277867
• LogD (pH = 7.4): 2.028726
• Log P: 2.0287383
• 摩尔折射率: 101.3664 cm^3
• 极化性: 34.653286 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.33
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6