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

• ChemBase编号: 768980
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c(onc1C)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C14H20N4O2/c1-5-6-18-8-13(9(2)16-18)14(19)15-7-12-10(3)17-20-11(12)4/h8H,5-7H2,1-4H3,(H,15,19)
• InChIKey: HGLWJDYZLFCTTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9058946
• LogD (pH = 7.4): 0.9060705
• Log P: 0.90607274
• 摩尔折射率: 88.5964 cm^3
• 极化性: 28.168001 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 1.62
• LOG S: -2.6
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5