methyl 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 823188
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(CN2CCN(Cc3cc(F)ccc3)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O2/c1-24-17(23)16-14(10-19-20-16)12-22-7-5-21(6-8-22)11-13-3-2-4-15(18)9-13/h2-4,9-10H,5-8,11-12H2,1H3,(H,19,20)
• InChIKey: JHQMDEIVVCRYRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43890968
• LogD (pH = 7.4): 1.9161606
• Log P: 2.1224484
• 摩尔折射率: 90.8205 cm^3
• 极化性: 34.21408 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.94
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6