2-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole

• ChemBase编号: 618944
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CCc1[nH]nc2CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O/c1-2-15-14-11-23(9-6-16(14)22-21-15)18(24)13-5-3-4-12(10-13)17-19-7-8-20-17/h3-5,7-8,10H,2,6,9,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: RNYCWILSTCBRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole
• IUPAC传统名: 2-(3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-imidazole
• 别名: 3-ethyl-5-[3-(1H-imidazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.617922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.104364
• LogD (pH = 7.4): 1.7407796
• Log P: 1.7692897
• 摩尔折射率: 103.8021 cm^3
• 极化性: 35.032494 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.05
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3