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

• ChemBase编号: 583177
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(c1)C)CCC)C2)Cc1ccccc1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C21H25N5/c1-3-7-20-22-15(2)12-21(23-20)26-11-10-18-17(14-26)19(25-24-18)13-16-8-5-4-6-9-16/h4-6,8-9,12H,3,7,10-11,13-14H2,1-2H3,(H,24,25)
• InChIKey: WMCIZKNQGOACDV-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}-6-methyl-2-propylpyrimidine
• IUPAC传统名: 4-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-methyl-2-propylpyrimidine
• 别名: 3-benzyl-5-(6-methyl-2-propylpyrimidin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1383398
• LogD (pH = 7.4): 4.3095694
• Log P: 4.3995357
• 摩尔折射率: 106.8191 cm^3
• 极化性: 39.358486 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5