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

• ChemBase编号: 382462
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cocc1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(c(c1)CN1CCc2c(C1c1cocc1)nc[nH]2)Cn1cccn1
• InChI: InChI=1S/C21H21N5O/c1-2-5-17(13-26-9-3-8-24-26)16(4-1)12-25-10-6-19-20(23-15-22-19)21(25)18-7-11-27-14-18/h1-5,7-9,11,14-15,21H,6,10,12-13H2,(H,22,23)
• InChIKey: LFFRPEMYDQXMTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 115.3307 cm^3
• 极化性: 39.42954 Å^3
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.9380665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4279786
• LogD (pH = 7.4): 2.4769282
• Log P: 2.5623138

Provided by Chembridge

• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.95