2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 549726
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(nc(c(c1C)CC(=O)NCC1ON=C(C1)CC)C)c1ccccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-4-15-10-17(25-22-15)12-20-19(24)11-18-13(2)21-23(14(18)3)16-8-6-5-7-9-16/h5-9,17H,4,10-12H2,1-3H3,(H,20,24)
• InChIKey: VWXUEDZPWWDRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.534573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4536743
• LogD (pH = 7.4): 2.4651692
• Log P: 2.4653175
• 摩尔折射率: 97.1546 cm^3
• 极化性: 37.556774 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6