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

• ChemBase编号: 652386
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: C1NCc2c(C1)[nH]c(n2)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C15H15N5/c1-3-11(4-2-10(1)12-6-8-17-20-12)15-18-13-5-7-16-9-14(13)19-15/h1-4,6,8,16H,5,7,9H2,(H,17,20)(H,18,19)
• InChIKey: QSWQWCNOFHIATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-2H-pyrazole
• 别名: 2-[4-(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: 11.74127
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4411509
• LogD (pH = 7.4): 0.2843102
• Log P: 1.1219654
• 摩尔折射率: 88.8388 cm^3
• 极化性: 31.44256 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: 0.96
• LOG S: -0.95
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2