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

• ChemBase编号: 577084
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(n3nccc3)c1)C)C2)Cc1ccccc1
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C21H21N7/c1-15-23-20(13-21(24-15)28-10-5-9-22-28)27-11-8-18-17(14-27)19(26-25-18)12-16-6-3-2-4-7-16/h2-7,9-10,13H,8,11-12,14H2,1H3,(H,25,26)
• InChIKey: VDYVAZZETCMYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-benzyl-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-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-methyl-6-(pyrazol-1-yl)pyrimidine
• 别名: 3-benzyl-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: 14.572409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6006863
• LogD (pH = 7.4): 3.681095
• Log P: 3.7502768
• 摩尔折射率: 111.6749 cm^3
• 极化性: 40.314457 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.18
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4