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

• ChemBase编号: 741699
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-14(2)10-16-11-17(25-24-16)12-26-9-8-19-20(13-26)23-21(22-19)15-4-6-18(27-3)7-5-15/h4-7,11,14H,8-10,12-13H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: GGBYVRGZLGJSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3199835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6450025
• LogD (pH = 7.4): 2.942113
• Log P: 3.039732
• 摩尔折射率: 118.4967 cm^3
• 极化性: 41.69715 Å^3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.67
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6