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

• ChemBase编号: 343999
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H18FN3O3/c1-12-2-7-17(26-12)15-10-16(22-21-15)19(24)23-8-9-25-18(11-23)13-3-5-14(20)6-4-13/h2-7,10,18H,8-9,11H2,1H3,(H,21,22)
• InChIKey: JAEDDGAABPCTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.662148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4964557
• LogD (pH = 7.4): 2.474207
• Log P: 2.4967487
• 摩尔折射率: 94.3732 cm^3
• 极化性: 36.168995 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 3