N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 419537
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C19H20N4O2/c1-14-4-2-5-18(24)23(14)13-3-11-20-19(25)16-8-6-15(7-9-16)17-10-12-21-22-17/h2,4-10,12H,3,11,13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: WQEQJSKXVHEEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.382797
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7157182
• LogD (pH = 7.4): 1.7158654
• Log P: 1.7158673
• 摩尔折射率: 100.1422 cm^3
• 极化性: 37.487865 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.87
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6