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

• ChemBase编号: 688775
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3n(ccn3)C)cccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(c1ccccc1c1nccn1C)N1CCc2c(C1)c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C21H25N5O/c1-21(2,3)18-16-13-26(11-9-17(16)23-24-18)20(27)15-8-6-5-7-14(15)19-22-10-12-25(19)4/h5-8,10,12H,9,11,13H2,1-4H3,(H,23,24)
• InChIKey: OWQWSOVYQCLQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(2-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1-methylimidazole
• 别名: 3-tert-butyl-5-[2-(1-methyl-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: 14.346409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5994866
• LogD (pH = 7.4): 3.0779552
• Log P: 3.0919664
• 摩尔折射率: 117.7743 cm^3
• 极化性: 40.48193 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.55
• LOG S: -4.03
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3