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

• ChemBase编号: 735661
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(Cc1c(nn(c1)CCC)C)C2
• Canonical SMILES: CCCn1nc(c(c1)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C21H27N5O/c1-4-9-26-13-17(15(2)24-26)12-25-10-8-19-20(14-25)23-21(22-19)16-6-5-7-18(11-16)27-3/h5-7,11,13H,4,8-10,12,14H2,1-3H3,(H,22,23)
• InChIKey: VVRPJDFFTASONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1-propyl-1H-pyrazole
• IUPAC传统名: 4-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1-propylpyrazole
• 别名: 2-(3-methoxyphenyl)-5-[(3-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: 12.1923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8979544
• LogD (pH = 7.4): 2.4399447
• Log P: 2.6389654
• 摩尔折射率: 129.2757 cm^3
• 极化性: 41.616737 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