4-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 500349
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1CC(=O)NCC1)CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C17H21N5O3/c1-13-19-22(12-16(24)20-10-8-18-15(23)11-20)17(25)21(13)9-7-14-5-3-2-4-6-14/h2-6H,7-12H2,1H3,(H,18,23)
• InChIKey: YCFRDQRTEFHVCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 4-{2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetyl}piperazin-2-one
• 别名: 4-{[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.799443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25778732
• LogD (pH = 7.4): -0.25778747
• Log P: -0.25778732
• 摩尔折射率: 90.8613 cm^3
• 极化性: 34.674927 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -2.12
• LOG S: -1.2
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5