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

• ChemBase编号: 638481
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c12c(n[nH]c1CCN(C2)c1nc(ncc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-16-24-13-11-22(25-16)28-14-12-21-20(15-28)23(27-26-21)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-11,13H,12,14-15H2,1H3,(H,26,27)
• InChIKey: KURSMXWGRCVPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• IUPAC传统名: 2-methyl-4-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]pyrimidine
• 别名: 3-biphenyl-4-yl-5-(2-methylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.384929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0026836
• LogD (pH = 7.4): 4.7923274
• Log P: 4.8237753
• 摩尔折射率: 113.5867 cm^3
• 极化性: 44.557682 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.24
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3