4-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 473003
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)c2ccccc2)C(C)C)c(nco1)C
• Canonical SMILES: CC(N(C(=O)c1ocnc1C)Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-12(2)22(18(23)17-13(3)19-11-24-17)10-15-9-16(21-20-15)14-7-5-4-6-8-14/h4-9,11-12H,10H2,1-3H3,(H,20,21)
• InChIKey: MXZRRVMPNYOBIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.513911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7151908
• LogD (pH = 7.4): 1.7152061
• Log P: 1.7152394
• 摩尔折射率: 92.0671 cm^3
• 极化性: 35.616062 Å^3
• 极化表面积: 75.02 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: 2.17
• LOG S: -4.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4