4-ethyl-1-[2-(ethylsulfanyl)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 739758
• 分子式: C14H26N4OS
• 平均质量: 298.44744
• 单一同位素质量: 298.18273247
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCSCC)CC
• Canonical SMILES: CCSCCn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C14H26N4OS/c1-3-17-13(11-12-5-7-15-8-6-12)16-18(14(17)19)9-10-20-4-2/h12,15H,3-11H2,1-2H3
• InChIKey: IECLOCFWQNMIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(ethylsulfanyl)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(ethylsulfanyl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(ethylthio)ethyl]-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.649683
• LogD (pH = 7.4): -1.1926906
• Log P: 1.5818802
• 摩尔折射率: 84.638 cm^3
• 极化性: 32.721 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.04
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 7