3-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 669518
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1C(CC1)c1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC1c1ccccc1)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-17-23-26(22(28)24(17)14-12-18-8-4-2-5-9-18)16-21(27)25-15-13-20(25)19-10-6-3-7-11-19/h2-11,20H,12-16H2,1H3
• InChIKey: OWUQFOPZFLCCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-methyl-2-[2-oxo-2-(2-phenylazetidin-1-yl)ethyl]-4-(2-phenylethyl)-1,2,4-triazol-3-one
• 别名: 5-methyl-2-[2-oxo-2-(2-phenyl-1-azetidinyl)ethyl]-4-(2-phenylethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.497486
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.691696
• LogD (pH = 7.4): 2.691696
• Log P: 2.691696
• 摩尔折射率: 107.206 cm^3
• 极化性: 41.156715 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.16
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6