4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 682950
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-10-3-2-4-12(5-10)21-13-8-18(9-13)7-11-6-16-17-14(11)15(19)20/h2-6,13H,7-9H2,1H3,(H,16,17)(H,19,20)
• InChIKey: TVPGGCIMMPXFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3346351
• LogD (pH = 7.4): -1.0389031
• Log P: -0.29478982
• 摩尔折射率: 78.4669 cm^3
• 极化性: 29.693943 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.8092651

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.27
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5