1-methyl-4-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 695983
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-27-14-17(13-24-27)15-28-12-11-22-21(16-28)23(26-25-22)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,25,26)
• InChIKey: WEBSDNLQZMITBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7083901
• LogD (pH = 7.4): 3.3784003
• Log P: 3.782649
• 摩尔折射率: 125.002 cm^3
• 极化性: 45.402714 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4