1-(2-fluorophenyl)-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 682887
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H20FN5O/c1-23-8-4-7-18(23)15-13-16(22-21-15)19(26)25-11-9-24(10-12-25)17-6-3-2-5-14(17)20/h2-8,13H,9-12H2,1H3,(H,21,22)
• InChIKey: VCQKJAQKBDQWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 9.345865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6329305
• LogD (pH = 7.4): 2.6282303
• Log P: 2.633002
• 摩尔折射率: 99.5569 cm^3
• 极化性: 37.416145 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.59
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3