5-methyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-propyl-1H-pyrazole

• ChemBase编号: 609771
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-10-25-14(2)16(12-21-25)20(26)24-11-9-17-18(13-24)23-19(22-17)15-7-5-4-6-8-15/h4-8,12H,3,9-11,13H2,1-2H3,(H,22,23)
• InChIKey: BCGIIIWUWKHYLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9857589
• LogD (pH = 7.4): 2.2174003
• Log P: 2.2214234
• 摩尔折射率: 123.6998 cm^3
• 极化性: 38.644764 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4