4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 499278
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2nocc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(Cc1nocc1)C
• InChI: InChI=1S/C17H18N4O2/c1-12-10-13(2)21(18-12)16-6-4-14(5-7-16)17(22)20(3)11-15-8-9-23-19-15/h4-10H,11H2,1-3H3
• InChIKey: UMDGSDIVKMKUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-isoxazolylmethyl)-N-methylbenzamide

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -4.05
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 88.5651 cm^3
• 极化性: 33.021465 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.857164
• LogD (pH = 7.4): 1.8584621
• Log P: 1.8584787