3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 724246
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(c2nc3n(n2)cccn3)nc(nn1c1cc2c(OCCO2)cc1)C1CC1
• Canonical SMILES: C1COc2c(O1)cc(cc2)n1nc(nc1c1nn2c(n1)nccc2)C1CC1
• InChI: InChI=1S/C18H15N7O2/c1-6-19-18-21-16(22-24(18)7-1)17-20-15(11-2-3-11)23-25(17)12-4-5-13-14(10-12)27-9-8-26-13/h1,4-7,10-11H,2-3,8-9H2
• InChIKey: ZRVQRQWTAQENLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazole
• 别名: 2-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1577437
• LogD (pH = 7.4): 3.157744
• Log P: 3.157744
• 摩尔折射率: 129.4982 cm^3
• 极化性: 36.39062 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 3