1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 507758
• 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(C(=O)C(Cn1nccc1)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-14(12-25-10-3-9-21-25)20(26)24-11-8-17-18(13-24)23-19(22-17)15-4-6-16(27-2)7-5-15/h3-7,9-10,14H,8,11-13H2,1-2H3,(H,22,23)
• InChIKey: KOTSCBPHEONPJG-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]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 2-(4-methoxyphenyl)-5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3236375
• LogD (pH = 7.4): 1.5806397
• Log P: 1.5852598
• 摩尔折射率: 123.843 cm^3
• 极化性: 39.689995 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5