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

• ChemBase编号: 509049
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C14H20N4O2/c1-5-6-18-11(3)13(8-15-18)14(19)17(4)9-12-7-10(2)16-20-12/h7-8H,5-6,9H2,1-4H3
• InChIKey: QJKLMSTZPDYSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9183315
• LogD (pH = 7.4): 0.9183792
• Log P: 0.9183798
• 摩尔折射率: 88.7791 cm^3
• 极化性: 28.244577 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: 0.42
• LOG S: -1.57
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5