2-ethyl-4-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole

• ChemBase编号: 650944
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2c[nH]nc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)C
• InChI: InChI=1S/C16H18N6O2/c1-3-13-19-9(2)14(24-13)16(23)22-5-4-11-12(8-22)21-15(20-11)10-6-17-18-7-10/h6-7H,3-5,8H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: YFXRJPIZFIDWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-ethyl-4-methyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-oxazole
• 别名: 5-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.113482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27392024
• LogD (pH = 7.4): -0.165937
• Log P: -0.16428111
• 摩尔折射率: 98.3075 cm^3
• 极化性: 32.852695 Å^3
• 极化表面积: 103.7 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.09
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 3