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

• ChemBase编号: 588859
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)n[nH]c1C1CC1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-12-17(18(24-23-12)13-7-8-13)20(26)25-10-9-15-16(11-25)22-19(21-15)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: PMPYCCZEHTWTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-3-methyl-4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-cyclopropyl-5-methyl-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2H-pyrazole
• 别名: 5-[(5-cyclopropyl-3-methyl-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: 11.478301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5374384
• LogD (pH = 7.4): 1.7695117
• Log P: 1.7735565
• 摩尔折射率: 110.9961 cm^3
• 极化性: 37.91562 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3