2-{1-[(4-aminophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}acetic acid

• ChemBase编号: 121112
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(nc(c(c1C)CC(=O)O)C)Cc1ccc(N)cc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)Cc1ccc(cc1)N
• InChI: InChI=1S/C14H17N3O2/c1-9-13(7-14(18)19)10(2)17(16-9)8-11-3-5-12(15)6-4-11/h3-6H,7-8,15H2,1-2H3,(H,18,19)
• InChIKey: OBVUXHPIZXBCMV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215465
• PubChem CID: 71308057

理论计算性质

• Acid pKa: 4.0911407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.015647216
• LogD (pH = 7.4): -1.7080433
• Log P: 0.4352105
• 摩尔折射率: 85.3232 cm^3
• 极化性: 27.354025 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true