4-ethyl-3-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 445616
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2nc(sc2)CCC)CCC1)CC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H23N5O2S/c1-3-6-13-17-12(10-24-13)15(22)20-8-5-7-11(9-20)14-18-19-16(23)21(14)4-2/h10-11H,3-9H2,1-2H3,(H,19,23)
• InChIKey: FWSZGMMPUIHRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.13305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0570285
• LogD (pH = 7.4): 2.056298
• Log P: 2.05704
• 摩尔折射率: 91.8299 cm^3
• 极化性: 34.675377 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.59
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5