1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 638309
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2Cc3c([nH]cn3)CC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H19N5O/c1-12-8-13(2)23(21-12)15-5-3-4-14(9-15)18(24)22-7-6-16-17(10-22)20-11-19-16/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,19,20)
• InChIKey: FOYDQOCJUKTYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-3,5-dimethylpyrazole
• 别名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5741594
• LogD (pH = 7.4): 1.0899723
• Log P: 1.1066514
• 摩尔折射率: 93.3754 cm^3
• 极化性: 34.960224 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.19
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2