4-cyclohexyl-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole

• ChemBase编号: 658647
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1nn(cc1C1CCCCC1)CCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCn2nnc(c2)C2CCCCC2)nc2c1CCC2
• InChI: InChI=1S/C18H25N5/c1-13-15-8-5-9-16(15)20-18(19-13)10-11-23-12-17(21-22-23)14-6-3-2-4-7-14/h12,14H,2-11H2,1H3
• InChIKey: PZNROQFFADFLDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-cyclohexyl-1-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,3-triazole
• 别名: 2-[2-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)ethyl]-4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.521598
• LogD (pH = 7.4): 3.5254855
• Log P: 3.5255353
• 摩尔折射率: 101.648 cm^3
• 极化性: 34.236694 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.68
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4