N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 479096
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCC(c1cc(C(F)(F)F)ccc1)O
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCC(c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C18H16F3N3O3/c1-10-5-6-16(27-10)13-8-14(24-23-13)17(26)22-9-15(25)11-3-2-4-12(7-11)18(19,20)21/h2-8,15,25H,9H2,1H3,(H,22,26)(H,23,24)
• InChIKey: PRKGTAIRXFCMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 34.574394 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.693865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5363452
• LogD (pH = 7.4): 2.5156238
• Log P: 2.5366175
• 摩尔折射率: 92.4516 cm^3

Provided by Chembridge

• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.55