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

• ChemBase编号: 647834
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-16-23-26(18-10-6-3-7-11-18)21(28)25(16)15-20(27)24-13-12-22-19(14-24)17-8-4-2-5-9-17/h2-11,19,22H,12-15H2,1H3
• InChIKey: UHBYLHASILMQRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.157742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20500202
• LogD (pH = 7.4): 1.695426
• Log P: 1.9121568
• 摩尔折射率: 105.475 cm^3
• 极化性: 40.822205 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.96
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4