N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 546899
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1(c(cc(n1)C)CNC(=O)CCn1c(=O)cccc1C)C
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H20N4O2/c1-11-9-13(18(3)17-11)10-16-14(20)7-8-19-12(2)5-4-6-15(19)21/h4-6,9H,7-8,10H2,1-3H3,(H,16,20)
• InChIKey: OQEZLQKZRSMXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.352261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2228032
• LogD (pH = 7.4): -0.22196604
• Log P: -0.22195536
• 摩尔折射率: 94.249 cm^3
• 极化性: 30.294056 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.36
• LOG S: -2.31
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5