3-(3-fluorophenyl)-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 534886
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H18FN3O2/c1-26-16-7-3-4-13(11-16)18-8-9-24(18)20(25)17-12-22-23-19(17)14-5-2-6-15(21)10-14/h2-7,10-12,18H,8-9H2,1H3,(H,22,23)
• InChIKey: GLGJRDCUWJZMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenyl)-4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole
• 别名: 3-(3-fluorophenyl)-4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.507087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2661767
• LogD (pH = 7.4): 3.2658665
• Log P: 3.2662036
• 摩尔折射率: 97.2402 cm^3
• 极化性: 37.479195 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.5
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4