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

• ChemBase编号: 438553
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2cc(F)ccc2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H18FN5O2/c1-24-8-3-6-16(24)14-11-15(23-22-14)19(27)25-9-7-21-18(26)17(25)12-4-2-5-13(20)10-12/h2-6,8,10-11,17H,7,9H2,1H3,(H,21,26)(H,22,23)
• InChIKey: LSYDXKYXXVGQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.328949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5543103
• LogD (pH = 7.4): 1.5494235
• Log P: 1.5543835
• 摩尔折射率: 98.2007 cm^3
• 极化性: 37.50211 Å^3
• 极化表面积: 83.02 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: 3
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.46
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3