1-(azepan-1-yl)-3-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}propan-1-one

• ChemBase编号: 484118
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nc(n1)CCSC)CCC(=O)N1CCCCCC1)c1ncccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCC(=O)N1CCCCCC1)c1ccccn1
• InChI: InChI=1S/C19H27N5OS/c1-26-15-11-16-21-18(24(22-16)17-8-4-5-12-20-17)9-10-19(25)23-13-6-2-3-7-14-23/h4-5,8,12H,2-3,6-7,9-11,13-15H2,1H3
• InChIKey: SEPIORLVOXGCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}propan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-3-{5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}propan-1-one
• 别名: 1-(3-{3-[2-(methylthio)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}propanoyl)azepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0993087
• LogD (pH = 7.4): 3.0993557
• Log P: 3.0993564
• 摩尔折射率: 107.1486 cm^3
• 极化性: 40.517265 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7