3-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 316761
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1([nH]c(=O)[nH]n1)C1N(Cc2ccc(CCC(O)(C)C)cc2)CCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)C1CCCN1Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H26N4O2/c1-18(2,24)10-9-13-5-7-14(8-6-13)12-22-11-3-4-15(22)16-19-17(23)21-20-16/h5-8,15,24H,3-4,9-12H2,1-2H3,(H2,19,20,21,23)
• InChIKey: FHHPRAVCQFDWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}pyrrolidin-2-yl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[4-(3-hydroxy-3-methylbutyl)benzyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.424815
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8580229
• LogD (pH = 7.4): 2.1437516
• Log P: 2.144504
• 摩尔折射率: 93.7224 cm^3
• 极化性: 36.10813 Å^3
• 极化表面积: 76.96 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: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6