2-[5-methyl-2-(propan-2-yl)-4-(1H-pyrazol-3-yl)phenoxy]acetic acid

• ChemBase编号: 865115
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(cc(c(cc1C)OCC(=O)O)C(C)C)c1n[nH]cc1
• Canonical SMILES: OC(=O)COc1cc(C)c(cc1C(C)C)c1n[nH]cc1
• InChI: InChI=1S/C15H18N2O3/c1-9(2)11-7-12(13-4-5-16-17-13)10(3)6-14(11)20-8-15(18)19/h4-7,9H,8H2,1-3H3,(H,16,17)(H,18,19)
• InChIKey: BJECOUOCBQXFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(propan-2-yl)-4-(1H-pyrazol-3-yl)phenoxy]acetic acid
• IUPAC传统名: 2-isopropyl-5-methyl-4-(1H-pyrazol-3-yl)phenoxyacetic acid
• 别名: [2-isopropyl-5-methyl-4-(1H-pyrazol-3-yl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8780632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7501328
• LogD (pH = 7.4): 0.15824282
• Log P: 3.2709267
• 摩尔折射率: 76.2894 cm^3
• 极化性: 30.156893 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.27
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5