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

• ChemBase编号: 849409
• 分子式: C20H16FN5O2
• 平均质量: 377.3717432
• 单一同位素质量: 377.128803
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccncc2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C20H16FN5O2/c1-26(12-16-10-18(25-28-16)13-5-7-22-8-6-13)20(27)17-11-23-24-19(17)14-3-2-4-15(21)9-14/h2-11H,12H2,1H3,(H,23,24)
• InChIKey: FYKVPJNBUILTFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.538426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5708025
• LogD (pH = 7.4): 2.5752485
• Log P: 2.5756228
• 摩尔折射率: 102.1372 cm^3
• 极化性: 39.88854 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.33
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5