2-{4-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 664387
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(cc(n2cnnc2)cc1)Cl
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C17H21ClN6O2/c1-2-19-16(25)10-22-5-7-23(8-6-22)17(26)14-4-3-13(9-15(14)18)24-11-20-21-12-24/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,25)
• InChIKey: RTXVLYDYPNNFGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 14.502248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.50015306
• LogD (pH = 7.4): -0.22820663
• Log P: -0.22335996
• 摩尔折射率: 111.5014 cm^3
• 极化性: 38.039093 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5