N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide

• ChemBase编号: 682498
• 分子式: C11H13N5O2S
• 平均质量: 279.31822
• 单一同位素质量: 279.07899568
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C(Sc1ncccc1)C
• Canonical SMILES: O=C(C(Sc1ccccn1)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C11H13N5O2S/c1-7(19-9-4-2-3-5-12-9)10(17)13-6-8-14-11(18)16-15-8/h2-5,7H,6H2,1H3,(H,13,17)(H2,14,15,16,18)
• InChIKey: GSIRVBCQAVYYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• IUPAC传统名: N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)propanamide
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylthio)propanamide

理论计算性质

JChem

• Acid pKa: 8.413765
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26878262
• LogD (pH = 7.4): 0.23482536
• Log P: 0.2718658
• 摩尔折射率: 71.025 cm^3
• 极化性: 27.169678 Å^3
• 极化表面积: 95.48 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: 3
• Log P: -0.93
• LOG S: -1.75
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5