N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 337064
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H19N5O2/c1-4-19-8-16-18-11(19)5-6-15-13(20)12-9(2)7-10(3)17-14(12)21/h7-8H,4-6H2,1-3H3,(H,15,20)(H,17,21)
• InChIKey: MYOMAMZZUIGHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.997676
• LogD (pH = 7.4): -0.99760413
• Log P: -0.99751294
• 摩尔折射率: 82.3949 cm^3
• 极化性: 29.527327 Å^3
• 极化表面积: 88.91 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: 2
• Log P: -0.57
• LOG S: -2.13
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5