2-ethyl-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 725392
• 分子式: C18H19N5O2S2
• 平均质量: 401.50576
• 单一同位素质量: 401.09801687
• SMILES: c1(C(=O)Nc2c(c3nnc([nH]c3=O)SCC)cccc2)c(nc(s1)CC)C
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)c1sc(nc1C)CC
• InChI: InChI=1S/C18H19N5O2S2/c1-4-13-19-10(3)15(27-13)17(25)20-12-9-7-6-8-11(12)14-16(24)21-18(23-22-14)26-5-2/h6-9H,4-5H2,1-3H3,(H,20,25)(H,21,23,24)
• InChIKey: NOIFRYSVLXLHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-ethyl-N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9068723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2044086
• LogD (pH = 7.4): 3.1034017
• Log P: 3.2059536
• 摩尔折射率: 109.0602 cm^3
• 极化性: 40.361374 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.07
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6