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

• ChemBase编号: 613162
• 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(cc1)c1ccccc1)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H21N5O2/c1-13(2)24-12-20-22-17(24)11-23(3)19(26)15-9-10-16(21-18(15)25)14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,21,25)
• InChIKey: BJGXIPXKFWYRBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25807413
• LogD (pH = 7.4): 0.2574436
• Log P: 0.25819597
• 摩尔折射率: 102.593 cm^3
• 极化性: 37.314102 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.38
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5