1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(2-fluorophenyl)piperazine

• ChemBase编号: 380537
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1ccccc1F)C(C)C
• InChI: InChI=1S/C19H25FN4O/c1-4-24-18(13-16(21-24)14(2)3)19(25)23-11-9-22(10-12-23)17-8-6-5-7-15(17)20/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: GUZPIQCQGAAUDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(2-fluorophenyl)piperazine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.231672
• LogD (pH = 7.4): 3.2317405
• Log P: 3.2317414
• 摩尔折射率: 109.0172 cm^3
• 极化性: 36.069927 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: 2
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4