2-(4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 383697
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1(nc(c(c1C)CN1CC(N(CC1)C)CCO)C)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O/c1-14-19(13-23-10-9-22(3)18(12-23)8-11-25)15(2)24(21-14)17-6-4-16(20)5-7-17/h4-7,18,25H,8-13H2,1-3H3
• InChIKey: RYADNHRPMVRZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-(4-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9680917
• LogD (pH = 7.4): 0.8045547
• Log P: 1.7508389
• 摩尔折射率: 99.798 cm^3
• 极化性: 38.250053 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.42
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5