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

• ChemBase编号: 417153
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(noc(c1)C(C)C)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-11(2)14-8-13(17-21-14)15(20)18(3)7-5-6-12-9-16-19(4)10-12/h8-11H,5-7H2,1-4H3
• InChIKey: WWEQNJOENKFEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9941496
• LogD (pH = 7.4): 1.9942522
• Log P: 1.9942535
• 摩尔折射率: 93.0171 cm^3
• 极化性: 30.159813 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.81
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6