N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 748787
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(ncc(c1)CN(C(=O)Cc1cnccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1cccnc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-21(18(23)10-15-6-5-9-19-11-15)13-16-12-20-22(14-16)17-7-3-2-4-8-17/h2-9,11-12,14H,10,13H2,1H3
• InChIKey: SIKJYAGNHLHBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7629575
• LogD (pH = 7.4): 1.8428756
• Log P: 1.8440229
• 摩尔折射率: 89.7986 cm^3
• 极化性: 34.67769 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.18
• LOG S: -1.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5