3-(4-cyclopentylpiperazin-1-yl)-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 828071
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H25N5/c1-15-6-2-5-9-17(15)18-14-20-22-19(21-18)24-12-10-23(11-13-24)16-7-3-4-8-16/h2,5-6,9,14,16H,3-4,7-8,10-13H2,1H3
• InChIKey: BRSQXRJGNFQIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopentylpiperazin-1-yl)-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-(4-cyclopentylpiperazin-1-yl)-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-(4-cyclopentyl-1-piperazinyl)-5-(2-methylphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86758924
• LogD (pH = 7.4): 2.6380157
• Log P: 3.605114
• 摩尔折射率: 99.2289 cm^3
• 极化性: 38.1871 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.35
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3