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

• ChemBase编号: 531573
• 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)Cc1n(ccc1)c1cnccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C23H23N5/c1-17-6-2-3-9-20(17)23-21-16-27(13-10-22(21)25-26-23)15-19-8-5-12-28(19)18-7-4-11-24-14-18/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,25,26)
• InChIKey: QZWPMCTXVMEBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0221622
• LogD (pH = 7.4): 3.6790414
• Log P: 3.8848321
• 摩尔折射率: 123.4766 cm^3
• 极化性: 44.705208 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: 3.93
• LOG S: -4.25
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4