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

• ChemBase编号: 432009
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cc(C)c([nH]c2=O)C)nnc1C
• InChI: InChI=1S/C15H21N5O2S/c1-5-20-11(4)18-19-15(20)23-7-6-16-13(21)12-8-9(2)10(3)17-14(12)22/h8H,5-7H2,1-4H3,(H,16,21)(H,17,22)
• InChIKey: WTAJRBLQBWTZFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.055051662
• LogD (pH = 7.4): -0.054699466
• Log P: -0.054597918
• 摩尔折射率: 94.721 cm^3
• 极化性: 34.361103 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: 0.72
• LOG S: -2.26
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6