5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 531798
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: c1(C(=O)N2CC(C2)OCc2c(F)cccc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C19H18FN3O3/c1-12-6-7-18(26-12)16-8-17(22-21-16)19(24)23-9-14(10-23)25-11-13-4-2-3-5-15(13)20/h2-8,14H,9-11H2,1H3,(H,21,22)
• InChIKey: LQYRMAIJRIMMPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}-5-(5-methylfuran-2-yl)-2H-pyrazole
• 别名: 5-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-3-(5-methyl-2-furyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 8.66212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4964557
• LogD (pH = 7.4): 2.4742055
• Log P: 2.4967487
• 摩尔折射率: 94.3732 cm^3
• 极化性: 36.169434 Å^3
• 极化表面积: 71.36 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: 1
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5