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

• ChemBase编号: 568775
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(c2c([nH]cn2)CC1)c1occc1)Cc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1ccco1)nc[nH]2
• InChI: InChI=1S/C21H21N5O2/c1-27-16-6-4-14(5-7-16)19-15(11-24-25-19)12-26-9-8-17-20(23-13-22-17)21(26)18-3-2-10-28-18/h2-7,10-11,13,21H,8-9,12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: VEEHGWMWRFCVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.902961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4422928
• LogD (pH = 7.4): 2.4364812
• Log P: 2.5095701
• 摩尔折射率: 106.607 cm^3
• 极化性: 41.54042 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.12
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5