3-(4-fluorophenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 684830
• 分子式: C18H14FN5O3
• 平均质量: 367.3338632
• 单一同位素质量: 367.10806755
• SMILES: c1(C(=O)N(Cc2ncoc2)Cc2ncoc2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)N(Cc1ncoc1)Cc1ncoc1
• InChI: InChI=1S/C18H14FN5O3/c19-13-3-1-12(2-4-13)16-5-17(23-22-16)18(25)24(6-14-8-26-10-20-14)7-15-9-27-11-21-15/h1-5,8-11H,6-7H2,(H,22,23)
• InChIKey: XFLGSMVJYHSEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.3905115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1667975
• LogD (pH = 7.4): 1.1625657
• Log P: 1.1668738
• 摩尔折射率: 93.0749 cm^3
• 极化性: 35.487507 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.74
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6