2-methoxy-N-[1-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

• ChemBase编号: 373300
• 分子式: C24H24F3N5O3
• 平均质量: 487.4742696
• 单一同位素质量: 487.18312431
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N5O3/c1-35-16-22(33)29-19-14-28-32(15-19)21-7-2-4-17(12-21)23(34)31-10-8-30(9-11-31)20-6-3-5-18(13-20)24(25,26)27/h2-7,12-15H,8-11,16H2,1H3,(H,29,33)
• InChIKey: JMJJNMLUGQTNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[1-(3-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}phenyl)pyrazol-4-yl]acetamide
• 别名: 2-methoxy-N-{1-[3-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.090944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.036235
• LogD (pH = 7.4): 3.0366435
• Log P: 3.0367339
• 摩尔折射率: 127.1302 cm^3
• 极化性: 46.112255 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.8
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5