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

• ChemBase编号: 553769
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CCn1ncc(c1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-14-11-21-25(12-14)9-7-19(26)24-8-6-17-18(13-24)23-20(22-17)15-4-3-5-16(10-15)27-2/h3-5,10-12H,6-9,13H2,1-2H3,(H,22,23)
• InChIKey: TYIZCUYIKYXKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 2-(3-methoxyphenyl)-5-[3-(4-methyl-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: 11.679175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.339216
• LogD (pH = 7.4): 1.5520897
• Log P: 1.5556949
• 摩尔折射率: 124.3097 cm^3
• 极化性: 39.61593 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: 2.16
• LOG S: -3.71
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5