1,4,6-trimethyl-2-oxo-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 667597
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-9-13(2)23(4)19(26)17(12)18(25)22-14(3)15-5-7-16(8-6-15)24-11-20-10-21-24/h5-11,14H,1-4H3,(H,22,25)
• InChIKey: UJKSRDYLQAQVIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-2-oxo-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-2-oxo-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}pyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-2-oxo-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.811129
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2301974
• LogD (pH = 7.4): 1.2302941
• Log P: 1.2302955
• 摩尔折射率: 102.4035 cm^3
• 极化性: 37.9798 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.14
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4