2-({[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase编号: 773211
• 分子式: C17H16N8OS
• 平均质量: 380.42694
• 单一同位素质量: 380.11677817
• SMILES: n12c(nc(n2)SCc2n(nc(n2)C2CC2)c2ncccc2)nc(cc1O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)nc(n2)SCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C17H16N8OS/c1-10-8-14(26)25-16(19-10)21-17(23-25)27-9-13-20-15(11-5-6-11)22-24(13)12-4-2-3-7-18-12/h2-4,7-8,11,26H,5-6,9H2,1H3
• InChIKey: BMHCZANGSWWJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC传统名: 2-({[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• 别名: 2-{[(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]thio}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.228173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0463316
• LogD (pH = 7.4): 2.9888425
• Log P: 3.0471573
• 摩尔折射率: 113.9387 cm^3
• 极化性: 37.808586 Å^3
• 极化表面积: 106.91 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.17
• 极化表面积: 106.91 Å^2
• 可自由旋转的化学键: 5