1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 321515
• 分子式: C17H17F3N4O3
• 平均质量: 382.3370896
• 单一同位素质量: 382.12527508
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O3/c1-27-12-4-2-3-11(9-12)15(25)23-5-7-24(8-6-23)16(26)13-10-14(22-21-13)17(18,19)20/h2-4,9-10H,5-8H2,1H3,(H,21,22)
• InChIKey: LBQLIJRVXMTNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(3-methoxybenzoyl)-4-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 8.337178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.529023
• LogD (pH = 7.4): 1.4833702
• Log P: 1.5296392
• 摩尔折射率: 91.5514 cm^3
• 极化性: 32.882908 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.29
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4