3-{2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl}-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 608445
• 分子式: C19H23ClN6O2
• 平均质量: 402.87792
• 单一同位素质量: 402.15710169
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCN1CCN(c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)CCc1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C19H23ClN6O2/c1-13-18(14(2)28-23-13)26-17(21-22-19(26)27)7-8-24-9-11-25(12-10-24)16-5-3-15(20)4-6-16/h3-6H,7-12H2,1-2H3,(H,22,27)
• InChIKey: RUFDMIZTRGYFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl}-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl}-4-(dimethyl-1,2-oxazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl}-4-(3,5-dimethylisoxazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.315165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5576226
• LogD (pH = 7.4): 2.4435825
• Log P: 2.4880488
• 摩尔折射率: 108.5049 cm^3
• 极化性: 40.35184 Å^3
• 极化表面积: 77.21 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.0
• 极化表面积: 83.19 Å^2
• 可自由旋转的化学键: 5