5-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1H-pyrazole

• ChemBase编号: 606264
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1c([nH]c2c1CNCC2)c1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: c1cc(cc(c1)c1ccn[nH]1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C15H15N5/c1-2-10(12-5-7-17-20-12)8-11(3-1)15-18-13-4-6-16-9-14(13)19-15/h1-3,5,7-8,16H,4,6,9H2,(H,17,20)(H,18,19)
• InChIKey: CWVLZYJXNSAUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 3-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-2H-pyrazole
• 别名: 2-[3-(1H-pyrazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.767449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4410409
• LogD (pH = 7.4): 0.28449354
• Log P: 1.1219654
• 摩尔折射率: 88.8388 cm^3
• 极化性: 31.443535 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.07
• LOG S: -1.04
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2