3-(3-fluorophenyl)-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazole

• ChemBase编号: 404783
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N2CC(C2)OCc2c(C)cccc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C21H20FN3O2/c1-14-5-2-3-6-16(14)13-27-18-11-25(12-18)21(26)19-10-23-24-20(19)15-7-4-8-17(22)9-15/h2-10,18H,11-13H2,1H3,(H,23,24)
• InChIKey: AYHMTUSVMIHQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(3-fluorophenyl)-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1H-pyrazole
• 别名: 3-(3-fluorophenyl)-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.529037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8303342
• LogD (pH = 7.4): 3.8300405
• Log P: 3.830361
• 摩尔折射率: 101.9963 cm^3
• 极化性: 39.258728 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5