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

• ChemBase编号: 666765
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C21H26N4O3/c1-5-25-20(11-16(23-25)9-14(2)3)21(26)22-13-18-12-19(24-28-18)15-7-6-8-17(10-15)27-4/h6-8,10-12,14H,5,9,13H2,1-4H3,(H,22,26)
• InChIKey: OUAXYZOUCLBCMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2000673
• LogD (pH = 7.4): 3.200148
• Log P: 3.200149
• 摩尔折射率: 119.0901 cm^3
• 极化性: 41.748898 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8