N-[(1S)-1-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide

• ChemBase编号: 551399
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c(n(nc1c1ncccc1)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc(nn1C)c1ccccn1)NC(=O)C
• InChI: InChI=1S/C14H19N5OS/c1-10(20)16-12(7-9-21-3)14-17-13(18-19(14)2)11-6-4-5-8-15-11/h4-6,8,12H,7,9H2,1-3H3,(H,16,20)/t12-/m0/s1
• InChIKey: QMSBTBQPOYKXIU-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3-(methylsulfanyl)propyl]acetamide
• IUPAC传统名: N-[(1S)-1-[2-methyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]-3-(methylsulfanyl)propyl]acetamide
• 别名: N-[(1S)-1-(1-methyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-3-(methylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.052186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4971532
• LogD (pH = 7.4): 1.4971524
• Log P: 1.4971534
• 摩尔折射率: 105.8445 cm^3
• 极化性: 32.7227 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.84
• LOG S: -2.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6