1-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl)butan-2-ol

• ChemBase编号: 762385
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(c2n(nc(n2)Cn2ncnc2)CC(O)CC)nn2c(c1)nc(cc2C)C
• Canonical SMILES: CCC(Cn1nc(nc1c1nn2c(c1)nc(cc2C)C)Cn1cncn1)O
• InChI: InChI=1S/C17H21N9O/c1-4-13(27)7-25-17(21-15(23-25)8-24-10-18-9-19-24)14-6-16-20-11(2)5-12(3)26(16)22-14/h5-6,9-10,13,27H,4,7-8H2,1-3H3
• InChIKey: LPLFEJZRUGDHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl)butan-2-ol
• IUPAC传统名: 1-(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl)butan-2-ol
• 别名: 1-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.721495
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2350029
• LogD (pH = 7.4): 1.235224
• Log P: 1.2352269
• 摩尔折射率: 143.7578 cm^3
• 极化性: 37.35661 Å^3
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.33
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 6