1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine

• ChemBase编号: 570958
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-17-8-4-5-9-20(17)28-14-16-12-18(25-24-16)21(27)26-11-10-23-19(13-26)15-6-2-1-3-7-15/h1-9,12,19,23H,10-11,13-14H2,(H,24,25)
• InChIKey: LXZZBAVCAFTCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 10.081315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1328902
• LogD (pH = 7.4): 2.6218808
• Log P: 2.8390894
• 摩尔折射率: 104.4531 cm^3
• 极化性: 39.511963 Å^3
• 极化表面积: 70.25 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: 0.95
• LOG S: -2.79
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5