1-ethyl-5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 410579
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-4-26-19(12-17(24-26)14(2)3)21(27)25-11-10-16-18(13-25)23-20(22-16)15-8-6-5-7-9-15/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: WVGNYPUEBTWKIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5585504
• LogD (pH = 7.4): 2.79021
• Log P: 2.794233
• 摩尔折射率: 127.6965 cm^3
• 极化性: 40.486282 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: 1.6
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4