N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 629948
• 分子式: C18H18F2N4O2
• 平均质量: 360.3579264
• 单一同位素质量: 360.13978228
• SMILES: n1(c(c(cn1)C(NC(=O)Cc1onc(c1)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)Cc1onc(c1)C
• InChI: InChI=1S/C18H18F2N4O2/c1-10-6-14(26-23-10)8-18(25)22-11(2)15-9-21-24(12(15)3)17-5-4-13(19)7-16(17)20/h4-7,9,11H,8H2,1-3H3,(H,22,25)
• InChIKey: YIUBDUIBNYYPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1553826
• LogD (pH = 7.4): 2.1554747
• Log P: 2.155476
• 摩尔折射率: 92.9711 cm^3
• 极化性: 34.506516 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.43
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5