4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]benzamide

• ChemBase编号: 819443
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(c2onc(c2)CC)C)cc1
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H22N4O2/c1-5-16-11-18(25-22-16)14(4)20-19(24)15-6-8-17(9-7-15)23-13(3)10-12(2)21-23/h6-11,14H,5H2,1-4H3,(H,20,24)
• InChIKey: PZEOKPCFQUOSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-ethyl-5-isoxazolyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.157313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.720495
• LogD (pH = 7.4): 2.7217963
• Log P: 2.721813
• 摩尔折射率: 97.7053 cm^3
• 极化性: 36.620914 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: 2.96
• LOG S: -4.19
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5