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

• ChemBase编号: 344086
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c2c([nH]c(=O)c1)cccc2)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2cc(=O)[nH]c3c2cccc3)nnc1C
• InChI: InChI=1S/C17H19N5O2S/c1-3-22-11(2)20-21-17(22)25-9-8-18-16(24)13-10-15(23)19-14-7-5-4-6-12(13)14/h4-7,10H,3,8-9H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: GXEBPTNZDNFXEE-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}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.366642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98363996
• LogD (pH = 7.4): 0.9840865
• Log P: 0.98409265
• 摩尔折射率: 101.7787 cm^3
• 极化性: 36.868206 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: 1.38
• LOG S: -2.98
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6