2-{4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 544166
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: c1(nc(c2ccc(cc2)Cl)cnn1)N1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)N1CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C17H21ClN6O/c1-22(2)16(25)12-23-7-9-24(10-8-23)17-20-15(11-19-21-17)13-3-5-14(18)6-4-13/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: SRIDYTSOAQZEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-1-piperazinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71722364
• LogD (pH = 7.4): 1.4353436
• Log P: 1.4594282
• 摩尔折射率: 100.2795 cm^3
• 极化性: 38.355312 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 1.55
• LOG S: -1.83
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4