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

• ChemBase编号: 498246
• 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(Cc1c(n(nc1)CCC)C)C2
• Canonical SMILES: CCCn1ncc(c1C)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C21H27N5O/c1-4-10-26-15(2)17(12-22-26)13-25-11-9-19-20(14-25)24-21(23-19)16-5-7-18(27-3)8-6-16/h5-8,12H,4,9-11,13-14H2,1-3H3,(H,23,24)
• InChIKey: YFJSAKBNADEBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1-propylpyrazole
• 别名: 2-(4-methoxyphenyl)-5-[(5-methyl-1-propyl-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: 12.324035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9438392
• LogD (pH = 7.4): 2.5046966
• Log P: 2.7071564
• 摩尔折射率: 129.8339 cm^3
• 极化性: 41.614952 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 2.8
• LOG S: -3.25
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6