4-[3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine

• ChemBase编号: 613781
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(c3c(oc(c3)C)C)n[nH]c1CCN(c1nc(nc(n3nccc3)c1)C)C2
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCc2c(C1)c(n[nH]2)c1cc(oc1C)C
• InChI: InChI=1S/C20H21N7O/c1-12-9-15(13(2)28-12)20-16-11-26(8-5-17(16)24-25-20)18-10-19(23-14(3)22-18)27-7-4-6-21-27/h4,6-7,9-10H,5,8,11H2,1-3H3,(H,24,25)
• InChIKey: DMLNOKDSQZZQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-6-(1H-pyrazol-1-yl)pyrimidine
• IUPAC传统名: 4-[3-(2,5-dimethylfuran-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: 3-(2,5-dimethyl-3-furyl)-5-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.1377325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1355503
• LogD (pH = 7.4): 3.2114124
• Log P: 3.2805173
• 摩尔折射率: 109.9385 cm^3
• 极化性: 40.31155 Å^3
• 极化表面积: 88.66 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.32
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 3