1-(4-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 486099
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H23N5O2/c1-16(28)17-3-7-19(8-4-17)26-11-13-27(14-12-26)22-24-21(15-23-25-22)18-5-9-20(29-2)10-6-18/h3-10,15H,11-14H2,1-2H3
• InChIKey: IDUBVJCRUCFCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]piperazin-1-yl}phenyl)ethanone
• 别名: 1-(4-{4-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0279267
• LogD (pH = 7.4): 3.028085
• Log P: 3.0280871
• 摩尔折射率: 115.139 cm^3
• 极化性: 43.371216 Å^3
• 极化表面积: 71.45 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: 0
• Log P: 3.07
• LOG S: -4.34
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4