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

• ChemBase编号: 859442
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nccc(c1)OC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccnc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N4O/c1-30-22-11-13-26-21(15-22)16-29-14-12-24-23(17-29)25(28-27-24)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-11,13,15H,12,14,16-17H2,1H3,(H,27,28)
• InChIKey: AEWUZKOQNKHHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 4-methoxy-2-{[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}pyridine
• 别名: 3-biphenyl-4-yl-5-[(4-methoxypyridin-2-yl)methyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4416773
• LogD (pH = 7.4): 3.8918386
• Log P: 4.060917
• 摩尔折射率: 119.8827 cm^3
• 极化性: 48.45083 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.45
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5