2-{3-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 414163
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c2c3n(nc2)cc(cn3)CCO)n(nc(n1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2c1nc(nn1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H20N6O/c1-13-23-20(18-11-22-25-12-14(6-7-27)10-21-19(18)25)26(24-13)17-8-15-4-2-3-5-16(15)9-17/h2-5,10-12,17,27H,6-9H2,1H3
• InChIKey: UUZQRHRBRPNQFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[2-(2,3-dihydro-1H-inden-2-yl)-5-methyl-1,2,4-triazol-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-{3-[1-(2,3-dihydro-1H-inden-2-yl)-3-methyl-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.728995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.614222
• LogD (pH = 7.4): 2.6142418
• Log P: 2.614242
• 摩尔折射率: 135.4954 cm^3
• 极化性: 38.7357 Å^3
• 极化表面积: 81.13 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.36
• 极化表面积: 81.13 Å^2
• 可自由旋转的化学键: 4