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

• ChemBase编号: 468965
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)C2CNC(=O)CC2)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)C1CCC(=O)NC1
• InChI: InChI=1S/C17H19N5O3S/c1-2-26-17-20-16(25)14(21-22-17)11-5-3-4-6-12(11)19-15(24)10-7-8-13(23)18-9-10/h3-6,10H,2,7-9H2,1H3,(H,18,23)(H,19,24)(H,20,22,25)
• InChIKey: CPCDLWFMCHTTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.907052
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0710293
• LogD (pH = 7.4): 0.9700281
• Log P: 1.0725332
• 摩尔折射率: 100.0392 cm^3
• 极化性: 37.334595 Å^3
• 极化表面积: 112.02 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: 5
• 质子供体: 3
• Log P: -1.26
• LOG S: -2.16
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5