6-ethyl-N,1,5-trimethyl-2-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 494212
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H25N5O2/c1-7-14-12(4)8-13(17(24)21(14)6)16(23)20(5)9-15-19-18-10-22(15)11(2)3/h8,10-11H,7,9H2,1-6H3
• InChIKey: LROKUQMSLABDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,1,5-trimethyl-2-oxo-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,1,5-trimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,1,5-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15181133
• LogD (pH = 7.4): 0.15192246
• Log P: 0.15192388
• 摩尔折射率: 96.4317 cm^3
• 极化性: 35.02959 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.75
• LOG S: -2.26
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5