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

• ChemBase编号: 401968
• 分子式: C17H18F2N4O3
• 平均质量: 364.3466264
• 单一同位素质量: 364.1346969
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H18F2N4O3/c1-26-13-4-2-3-12(11-13)15(24)21-7-9-22(10-8-21)16(25)14-5-6-23(20-14)17(18)19/h2-6,11,17H,7-10H2,1H3
• InChIKey: FDCDNJCKIQUBAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7822236
• LogD (pH = 7.4): 1.7822239
• Log P: 1.7822239
• 摩尔折射率: 100.9251 cm^3
• 极化性: 33.033596 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.74
• LOG S: -2.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4