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

• ChemBase编号: 540111
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-3-7-16-15(11-19-20-16)18(23)22(2)12-14-10-17(21-24-14)13-8-5-4-6-9-13/h4-6,8-11H,3,7,12H2,1-2H3,(H,19,20)
• InChIKey: GASLDENEFXTDLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.893842
• LogD (pH = 7.4): 2.8939524
• Log P: 2.8939922
• 摩尔折射率: 93.1329 cm^3
• 极化性: 35.625313 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.03
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6