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

• ChemBase编号: 329990
• 分子式: C24H23N7O
• 平均质量: 425.48572
• 单一同位素质量: 425.19640839
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H23N7O/c32-23(29-14-16-30(17-15-29)24-25-12-7-13-26-24)21-18-31(28-27-21)22(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,18,22H,14-17H2
• InChIKey: OOGBBEYSTWKWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[1-(diphenylmethyl)-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): 3.704182
• LogD (pH = 7.4): 3.7062747
• Log P: 3.7063015
• 摩尔折射率: 133.8725 cm^3
• 极化性: 45.627636 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -5.65
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5