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

• ChemBase编号: 766703
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N7O/c26-17(16-14-25(22-21-16)13-15-5-2-1-3-6-15)23-9-11-24(12-10-23)18-19-7-4-8-20-18/h4,7-8,14-15H,1-3,5-6,9-13H2
• InChIKey: ZOJYCQFUHWAOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}pyrimidine
• 别名: 2-(4-{[1-(cyclohexylmethyl)-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): 2.309752
• LogD (pH = 7.4): 2.3118448
• Log P: 2.3118715
• 摩尔折射率: 110.7221 cm^3
• 极化性: 36.805386 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: 0.67
• LOG S: -3.95
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4