2-methyl-5-phenyl-7-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 862501
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCc2c(C1)c[nH]n2)c1ccccc1
• InChI: InChI=1S/C19H18N6/c1-13-9-18-21-17(14-5-3-2-4-6-14)10-19(25(18)23-13)24-8-7-16-15(12-24)11-20-22-16/h2-6,9-11H,7-8,12H2,1H3,(H,20,22)
• InChIKey: QLGFKAKXTQOJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-phenyl-7-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 2-methyl-5-phenyl-7-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 5-(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.777265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.11226
• LogD (pH = 7.4): 3.1131115
• Log P: 3.1131225
• 摩尔折射率: 107.843 cm^3
• 极化性: 37.357975 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 2