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

• ChemBase编号: 469829
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1c(onc1C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc2c1cccc2)C)CCc1c(C)noc1C
• InChI: InChI=1S/C24H26N4O2/c1-15(26-24(29)13-12-20-16(2)27-30-18(20)4)22-14-25-28(17(22)3)23-11-7-9-19-8-5-6-10-21(19)23/h5-11,14-15H,12-13H2,1-4H3,(H,26,29)
• InChIKey: DGCUFJLGADDIBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.207999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.583531
• LogD (pH = 7.4): 3.583676
• Log P: 3.5836778
• 摩尔折射率: 118.8617 cm^3
• 极化性: 46.20144 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 2.99
• LOG S: -6.47
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6