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

• ChemBase编号: 604777
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C19H19FN4O2/c1-23-8-2-3-17(23)15-11-16(22-21-15)19(25)24-9-10-26-18(12-24)13-4-6-14(20)7-5-13/h2-8,11,18H,9-10,12H2,1H3,(H,21,22)
• InChIKey: ODCQWVSUMQFYIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.343407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4604306
• LogD (pH = 7.4): 2.4557035
• Log P: 2.460502
• 摩尔折射率: 96.3656 cm^3
• 极化性: 36.96859 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3