5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 671399
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)nc[nH]2)C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)6-11-7-14(19(3)18-11)15(21)20-5-4-12-13(8-20)17-9-16-12/h7,9-10H,4-6,8H2,1-3H3,(H,16,17)
• InChIKey: LFHRQXLPJWLQII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-methyl-3-(2-methylpropyl)pyrazole
• 别名: 5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07000294
• LogD (pH = 7.4): 0.58459336
• Log P: 0.6012564
• 摩尔折射率: 92.4214 cm^3
• 极化性: 30.241554 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: 1.03
• LOG S: -2.18
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3