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

• ChemBase编号: 424028
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c1(nc2c([nH]1)CCN(C2)C(=O)COCCOC)c1c[nH]nc1
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C14H19N5O3/c1-21-4-5-22-9-13(20)19-3-2-11-12(8-19)18-14(17-11)10-6-15-16-7-10/h6-7H,2-5,8-9H2,1H3,(H,15,16)(H,17,18)
• InChIKey: KKCRZEAOIBRYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.113607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1661061
• LogD (pH = 7.4): -1.0580726
• Log P: -1.0564159
• 摩尔折射率: 90.8879 cm^3
• 极化性: 30.867773 Å^3
• 极化表面积: 96.13 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: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.43
• 极化表面积: 96.13 Å^2
• 可自由旋转的化学键: 6