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

• ChemBase编号: 319109
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1onc(c1)c1cccc(c1)F)CC(C)C
• InChI: InChI=1S/C20H23FN4O2/c1-4-25-19(10-16(23-25)8-13(2)3)20(26)22-12-17-11-18(24-27-17)14-6-5-7-15(21)9-14/h5-7,9-11,13H,4,8,12H2,1-3H3,(H,22,26)
• InChIKey: CXJXJOUHRFWZHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5004406
• LogD (pH = 7.4): 3.5005212
• Log P: 3.5005224
• 摩尔折射率: 112.8433 cm^3
• 极化性: 38.896984 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.1
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7