5-(2-fluorophenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 737787
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CC(C1)n1cccn1
• InChI: InChI=1S/C17H16FN5O2/c18-14-4-1-2-5-16(14)25-11-12-8-15(21-20-12)17(24)22-9-13(10-22)23-7-3-6-19-23/h1-8,13H,9-11H2,(H,20,21)
• InChIKey: VFZHZYJWYYETPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(2-fluorophenoxymethyl)-5-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-2H-pyrazole
• 别名: 5-[(2-fluorophenoxy)methyl]-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 极化性: 33.034565 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.079918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7084681
• LogD (pH = 7.4): 1.7077146
• Log P: 1.7086005
• 摩尔折射率: 100.1085 cm^3

Provided by Chembridge

• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.63