2-{[(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 626507
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: n1n(c(nc1C1CC1)CSc1ncccn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CSc1ncccn1)C1CC1
• InChI: InChI=1S/C16H21N5S/c1-2-5-13(6-3-1)21-14(19-15(20-21)12-7-8-12)11-22-16-17-9-4-10-18-16/h4,9-10,12-13H,1-3,5-8,11H2
• InChIKey: SIRREWOSEHHRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(2-cyclohexyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]sulfanyl}pyrimidine
• 别名: 2-{[(1-cyclohexyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]thio}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4558127
• LogD (pH = 7.4): 3.4559093
• Log P: 3.4559104
• 摩尔折射率: 100.6297 cm^3
• 极化性: 33.936363 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.73
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5