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

• ChemBase编号: 448597
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(no2)c2ccncc2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C23H23N5O2/c1-16-12-17(2)28(25-16)14-18-4-6-20(7-5-18)23(29)27(3)15-21-13-22(26-30-21)19-8-10-24-11-9-19/h4-13H,14-15H2,1-3H3
• InChIKey: ZWYPIINBPIDZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5713642
• LogD (pH = 7.4): 2.57883
• Log P: 2.5789258
• 摩尔折射率: 126.7264 cm^3
• 极化性: 44.156647 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.78
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6