2-(4-methyl-1H-pyrazol-1-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 394718
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(noc2CCN(C(=O)C(n2ncc(c2)C)C)C1)c1ccccc1
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCc2c(C1)c(no2)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2/c1-13-10-20-23(11-13)14(2)19(24)22-9-8-17-16(12-22)18(21-25-17)15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12H2,1-2H3
• InChIKey: BRNIRMYUPFPFAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrazol-1-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 2-(4-methylpyrazol-1-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4548702
• LogD (pH = 7.4): 2.4549656
• Log P: 2.4549668
• 摩尔折射率: 106.313 cm^3
• 极化性: 36.949825 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3