2-(4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 621992
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H21N7O/c1-15-5-2-3-6-16(15)13-26-14-17(22-23-26)18(27)24-9-11-25(12-10-24)19-20-7-4-8-21-19/h2-8,14H,9-13H2,1H3
• InChIKey: MCAGBSGSHTYQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4333632
• LogD (pH = 7.4): 2.435456
• Log P: 2.4354827
• 摩尔折射率: 114.6309 cm^3
• 极化性: 37.82423 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.81
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4