1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 783461
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CCCn1nccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CCCn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-27-16-7-5-15(6-8-16)20-22-17-9-13-24(14-18(17)23-20)19(26)4-2-11-25-12-3-10-21-25/h3,5-8,10,12H,2,4,9,11,13-14H2,1H3,(H,22,23)
• InChIKey: OOAJRCYNHNZAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(pyrazol-1-yl)butan-1-one
• 别名: 2-(4-methoxyphenyl)-5-[4-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.804604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0693088
• LogD (pH = 7.4): 1.3263146
• Log P: 1.3309348
• 摩尔折射率: 124.0235 cm^3
• 极化性: 39.69003 Å^3

Provided by Chembridge

• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.5