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

• ChemBase编号: 819019
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2cc(no2)c2ccccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-15-12-16(2)26(24-15)19-10-8-18(9-11-19)22(27)23-14-20-13-21(25-28-20)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,23,27)
• InChIKey: QZMZBJAJVBCSPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5050924
• LogD (pH = 7.4): 3.5063908
• Log P: 3.5064075
• 摩尔折射率: 108.8323 cm^3
• 极化性: 42.14215 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: 3.23
• LOG S: -4.67
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5