1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-ol

• ChemBase编号: 314062
• 分子式: C14H14FN3O3
• 平均质量: 291.2776632
• 单一同位素质量: 291.10191954
• SMILES: c1(C(=O)N2CC(C2)O)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: OC1CN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C14H14FN3O3/c15-9-2-1-3-12(4-9)21-8-10-5-13(17-16-10)14(20)18-6-11(19)7-18/h1-5,11,19H,6-8H2,(H,16,17)
• InChIKey: GHQPOWMTMJGVNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7889052
• LogD (pH = 7.4): 0.78803045
• Log P: 0.7889176
• 摩尔折射率: 73.4084 cm^3
• 极化性: 27.294708 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -1.22
• LOG S: -1.59
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4