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

• ChemBase编号: 516432
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H22N4O2/c1-6-7-12-8-14(19(5)16-12)15(20)18(4)9-13-10(2)17-21-11(13)3/h8H,6-7,9H2,1-5H3
• InChIKey: QQBHOLAXIMWKNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3153924
• LogD (pH = 7.4): 1.3155224
• Log P: 1.3155241
• 摩尔折射率: 93.3259 cm^3
• 极化性: 30.00126 Å^3
• 极化表面积: 64.16 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: 0.26
• LOG S: -2.85
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5