2-(2-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 681075
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1(C2CN(C2)Cc2cc(c(OC(C(=O)O)C)cc2)Cl)nc(cc1C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1Cl)CN1CC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11-6-12(2)22(20-11)15-9-21(10-15)8-14-4-5-17(16(19)7-14)25-13(3)18(23)24/h4-7,13,15H,8-10H2,1-3H3,(H,23,24)
• InChIKey: SJNOHWOFZVAZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(2-chloro-4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(2-chloro-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.180088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20895661
• LogD (pH = 7.4): -0.5579864
• Log P: 0.28187042
• 摩尔折射率: 106.882 cm^3
• 极化性: 36.974888 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.02
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6