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

• ChemBase编号: 329269
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: c1(cn(nc1)C)CN(C(=O)Cc1ccncc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C13H16N4O/c1-16(9-12-8-15-17(2)10-12)13(18)7-11-3-5-14-6-4-11/h3-6,8,10H,7,9H2,1-2H3
• InChIKey: DLYWXHUPEPMYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-4-yl)acetamide
• 别名: N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridin-4-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07266032
• LogD (pH = 7.4): 0.18437922
• Log P: 0.18606438
• 摩尔折射率: 80.3403 cm^3
• 极化性: 26.16365 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: -0.77
• LOG S: -0.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4