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

• ChemBase编号: 523550
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(no1)c1ccc(cc1)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1onc(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H22N4O3/c1-4-5-14-10-18(23(2)21-14)19(24)20-12-16-11-17(22-26-16)13-6-8-15(25-3)9-7-13/h6-11H,4-5,12H2,1-3H3,(H,20,24)
• InChIKey: LGCXECXZSULLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5562298
• LogD (pH = 7.4): 2.556321
• Log P: 2.556322
• 摩尔折射率: 109.7929 cm^3
• 极化性: 38.065353 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7