5-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 712840
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(c2nc(nn2CCO)CCSC)[nH]n(c(=O)c1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1c1[nH]n(c(=O)c1)c1ccccc1)CCSC
• InChI: InChI=1S/C16H19N5O2S/c1-24-10-7-14-17-16(20(19-14)8-9-22)13-11-15(23)21(18-13)12-5-3-2-4-6-12/h2-6,11,18,22H,7-10H2,1H3
• InChIKey: JCCFBIOFLBDNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-hydroxyethyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[2-(2-hydroxyethyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{1-(2-hydroxyethyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.8657575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1162375
• LogD (pH = 7.4): 0.11495242
• Log P: 1.2636812
• 摩尔折射率: 117.5516 cm^3
• 极化性: 35.55996 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 7