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

• ChemBase编号: 581613
• 分子式: C24H22N4
• 平均质量: 366.45828
• 单一同位素质量: 366.18444672
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H22N4/c1-2-6-18(7-3-1)19-9-11-20(12-10-19)24-22-17-28(15-13-23(22)26-27-24)16-21-8-4-5-14-25-21/h1-12,14H,13,15-17H2,(H,26,27)
• InChIKey: UBNNEYNMRITIBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.390943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5155919
• LogD (pH = 7.4): 4.0063963
• Log P: 4.2185884
• 摩尔折射率: 113.4195 cm^3
• 极化性: 45.998924 Å^3
• 极化表面积: 44.81 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: 3.67
• LOG S: -2.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4