5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-propyl-1H-pyrazole

• ChemBase编号: 392284
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-6-14-11-16(23-22-14)19(25)24-10-9-15-17(12-24)21-18(20-15)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: DNOKKJKZQZZUSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-propyl-1H-pyrazole
• IUPAC传统名: 3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-5-propyl-2H-pyrazole
• 别名: 2-phenyl-5-[(3-propyl-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: 9.757597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9795731
• LogD (pH = 7.4): 2.2094712
• Log P: 2.2153316
• 摩尔折射率: 107.7584 cm^3
• 极化性: 36.88332 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4