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

• ChemBase编号: 688758
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc[nH]c1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1[nH]cc(n1)CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C20H19N5/c1-2-6-16-14(4-1)5-3-7-17(16)20-18-12-25(9-8-19(18)23-24-20)11-15-10-21-13-22-15/h1-7,10,13H,8-9,11-12H2,(H,21,22)(H,23,24)
• InChIKey: XDXFRAZEOAAEHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.891659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8941016
• LogD (pH = 7.4): 2.4325142
• Log P: 2.6600423
• 摩尔折射率: 99.8452 cm^3
• 极化性: 40.18939 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.61
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3