4-ethyl-3-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 435986
• 分子式: C15H22N6O2S2
• 平均质量: 382.50418
• 单一同位素质量: 382.12456597
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCSc2sc(nn2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C15H22N6O2S2/c1-3-21-13(17-18-14(21)23)11-4-7-20(8-5-11)12(22)6-9-24-15-19-16-10(2)25-15/h11H,3-9H2,1-2H3,(H,18,23)
• InChIKey: BXUMCGOUZQUFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7525269
• LogD (pH = 7.4): 0.7522214
• Log P: 0.7525333
• 摩尔折射率: 99.06 cm^3
• 极化性: 37.13518 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.31
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6