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

• ChemBase编号: 358515
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)Cn1cncc1)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H19N5O2/c1-25-14-4-2-13(3-5-14)18-20-15-6-8-23(10-16(15)21-18)17(24)11-22-9-7-19-12-22/h2-5,7,9,12H,6,8,10-11H2,1H3,(H,20,21)
• InChIKey: JJMWBCVVDNMBSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 103.5172 cm^3
• 极化性: 36.015007 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.804594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30268425
• LogD (pH = 7.4): 0.41861194
• Log P: 0.48260683

Provided by Chembridge

• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.69