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

• ChemBase编号: 611291
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H16F3N3O2/c1-10-7-8-16(26-10)14-9-15(24-23-14)17(25)22-11(2)12-5-3-4-6-13(12)18(19,20)21/h3-9,11H,1-2H3,(H,22,25)(H,23,24)
• InChIKey: OBHYMSYKXNXPBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.688187
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5832515
• LogD (pH = 7.4): 3.5622644
• Log P: 3.5835276
• 摩尔折射率: 90.9079 cm^3
• 极化性: 33.891308 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.5
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5