N-ethyl-2-(3-{3-[6-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 836550
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: n1n(CC(=O)NCC)ccc1c1cc(c2nc(C(F)(F)F)ccc2)ccc1
• Canonical SMILES: CCNC(=O)Cn1ccc(n1)c1cccc(c1)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-2-23-18(27)12-26-10-9-16(25-26)14-6-3-5-13(11-14)15-7-4-8-17(24-15)19(20,21)22/h3-11H,2,12H2,1H3,(H,23,27)
• InChIKey: KLVLAZRYTQWECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-{3-[6-(trifluoromethyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(3-{3-[6-(trifluoromethyl)pyridin-2-yl]phenyl}pyrazol-1-yl)acetamide
• 别名: N-ethyl-2-(3-{3-[6-(trifluoromethyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.409345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7647088
• LogD (pH = 7.4): 3.764807
• Log P: 3.7648084
• 摩尔折射率: 105.4867 cm^3
• 极化性: 37.62933 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5