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

• ChemBase编号: 575056
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1ON=C(C1)C)C
• Canonical SMILES: O=C(C1ON=C(C1)C)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C14H22N4O2/c1-10-8-12(3)18(15-10)7-5-6-17(4)14(19)13-9-11(2)16-20-13/h8,13H,5-7,9H2,1-4H3
• InChIKey: JRMGYUWDDXRYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,3-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,3-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.428458
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3743551
• LogD (pH = 7.4): 0.38277543
• Log P: 0.38288334
• 摩尔折射率: 87.6836 cm^3
• 极化性: 29.159496 Å^3
• 极化表面积: 59.72 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: 0
• Log P: 1.29
• LOG S: -2.33
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 5