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

• ChemBase编号: 411538
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3/c1-4-8-23-13(2)17(12-21-23)19(24)20-11-16-10-18(22-26-16)14-6-5-7-15(9-14)25-3/h5-7,9-10,12H,4,8,11H2,1-3H3,(H,20,24)
• InChIKey: UDGUEPUHWXSTNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.431089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4386933
• LogD (pH = 7.4): 2.4387372
• Log P: 2.4387379
• 摩尔折射率: 110.5183 cm^3
• 极化性: 38.06913 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: 2.07
• LOG S: -3.55
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7