2-{1-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 374114
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CC2)CCO)[nH]nc(c1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H23FN4O2/c1-13-10-17(21-20-13)18(25)23-8-7-22(16(12-23)6-9-24)11-14-2-4-15(19)5-3-14/h2-5,10,16,24H,6-9,11-12H2,1H3,(H,20,21)
• InChIKey: WGUCDEJVBXALKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 9.845287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11048445
• LogD (pH = 7.4): 0.73444134
• Log P: 0.770713
• 摩尔折射率: 94.7932 cm^3
• 极化性: 35.33526 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.85
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5