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

• ChemBase编号: 865804
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c12c(n[nH]c1CCN(C2)Cc1n(ccc1)c1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H21N5/c1-2-6-17(7-3-1)22-20-16-26(13-10-21(20)24-25-22)15-19-9-5-12-27(19)18-8-4-11-23-14-18/h1-9,11-12,14H,10,13,15-16H2,(H,24,25)
• InChIKey: BPKFUWDTXOYOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({3-phenyl-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-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrrol-1-yl]pyridine
• 别名: 3-phenyl-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: 14.392947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4710548
• LogD (pH = 7.4): 3.1504185
• Log P: 3.3714108
• 摩尔折射率: 118.4354 cm^3
• 极化性: 42.939857 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4