N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 737687
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C15H22N4O2/c1-4-6-12-9-14(18-17-12)15(20)16-8-5-7-13-10(2)19-21-11(13)3/h9H,4-8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: JQKPEYHFDXLJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7011995
• LogD (pH = 7.4): 1.6997106
• Log P: 1.7014018
• 摩尔折射率: 82.5692 cm^3
• 极化性: 30.081123 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.48
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7