4-ethyl-3-(piperidin-3-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 448459
• 分子式: C14H26N4OS
• 平均质量: 298.44744
• 单一同位素质量: 298.18273247
• SMILES: n1(c(nn(c1=O)CCSC(C)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCSC(C)C)C1CCCNC1
• InChI: InChI=1S/C14H26N4OS/c1-4-17-13(12-6-5-7-15-10-12)16-18(14(17)19)8-9-20-11(2)3/h11-12,15H,4-10H2,1-3H3
• InChIKey: REFMVUBGWLUCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(piperidin-3-yl)-1-[2-(propan-2-ylsulfanyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(isopropylsulfanyl)ethyl]-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(isopropylthio)ethyl]-5-piperidin-3-yl-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): -1.2736335
• LogD (pH = 7.4): -0.022464303
• Log P: 1.8619832
• 摩尔折射率: 84.3769 cm^3
• 极化性: 32.721985 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.81
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6