3-butyl-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 561426
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(C1)O)CCc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CCc1ccccc1)CC(=O)N1CC(C1)O
• InChI: InChI=1S/C19H26N4O3/c1-2-3-9-17-20-23(14-18(25)21-12-16(24)13-21)19(26)22(17)11-10-15-7-5-4-6-8-15/h4-8,16,24H,2-3,9-14H2,1H3
• InChIKey: QXIFZIGUPZZPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 5-butyl-2-[2-(3-hydroxy-1-azetidinyl)-2-oxoethyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.687608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8068341
• LogD (pH = 7.4): 1.8068341
• Log P: 1.8068341
• 摩尔折射率: 97.8492 cm^3
• 极化性: 37.733673 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.29
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 8