1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[3-(4-fluorophenoxy)propyl]piperazine

• ChemBase编号: 728819
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(C(=O)N2CCN(CC2)CCCOc2ccc(F)cc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCN(CC1)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O2/c1-3-25-16(2)19(15-22-25)20(26)24-12-10-23(11-13-24)9-4-14-27-18-7-5-17(21)6-8-18/h5-8,15H,3-4,9-14H2,1-2H3
• InChIKey: HJWPXAMZGSMTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-4-[3-(4-fluorophenoxy)propyl]piperazine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-[3-(4-fluorophenoxy)propyl]piperazine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(4-fluorophenoxy)propyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6265325
• LogD (pH = 7.4): 1.8511099
• Log P: 1.9492984
• 摩尔折射率: 115.4156 cm^3
• 极化性: 38.983253 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.71
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7