N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 478062
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(no1)C(C)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C23H24N4O2/c1-14(2)20-12-22(29-26-20)23(28)25-15(3)19-13-24-27(16(19)4)21-11-7-9-17-8-5-6-10-18(17)21/h5-15H,1-4H3,(H,25,28)
• InChIKey: GCSHPDIMWPOOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.490372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.122812
• LogD (pH = 7.4): 4.1228733
• Log P: 4.1229057
• 摩尔折射率: 114.1385 cm^3
• 极化性: 44.22497 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: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -7.13
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4