4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 667474
• 分子式: C14H22F2N4O
• 平均质量: 300.3474864
• 单一同位素质量: 300.17616778
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H22F2N4O/c1-4-11-9-18(7-8-19(11)10(2)3)13(21)12-5-6-20(17-12)14(15)16/h5-6,10-11,14H,4,7-9H2,1-3H3
• InChIKey: PZPWGWYGHQYKIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32474437
• LogD (pH = 7.4): 2.0480714
• Log P: 2.571307
• 摩尔折射率: 87.6304 cm^3
• 极化性: 28.708794 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4