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

• ChemBase编号: 519212
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c12C(N(CCc1[nH]cn2)CCc1ccccc1)c1cc(n2nccc2)ccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCc2c(C1c1cccc(c1)n1cccn1)nc[nH]2
• InChI: InChI=1S/C23H23N5/c1-2-6-18(7-3-1)10-14-27-15-11-21-22(25-17-24-21)23(27)19-8-4-9-20(16-19)28-13-5-12-26-28/h1-9,12-13,16-17,23H,10-11,14-15H2,(H,24,25)
• InChIKey: UOJWKUQQRSXTFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2133932
• LogD (pH = 7.4): 3.5186055
• Log P: 3.6442149
• 摩尔折射率: 112.418 cm^3
• 极化性: 43.29482 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5