4,6-dimethyl-2-oxo-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 595081
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-14(2)22-19(26)17(13)18(25)20-11-16-23-21-12-24(16)9-8-15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,25)(H,22,26)
• InChIKey: NELNHIYKSLXIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.029396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42168158
• LogD (pH = 7.4): 0.4217089
• Log P: 0.4218007
• 摩尔折射率: 102.3145 cm^3
• 极化性: 37.17014 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.58
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6