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

• ChemBase编号: 819327
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc2c([nH]1)CCNC2)c1cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H19N5O/c1-23-14-4-2-12(3-5-14)10-22-11-13(8-19-22)17-20-15-6-7-18-9-16(15)21-17/h2-5,8,11,18H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: GTCVLXLLINRWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.714773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3059256
• LogD (pH = 7.4): 0.42375863
• Log P: 1.2452168
• 摩尔折射率: 110.1169 cm^3
• 极化性: 34.333992 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.27
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 4