2-hydroxy-4-(oxolan-2-ylmethoxy)-5-(1H-pyrazol-3-yl)benzoic acid

• ChemBase编号: 490898
• 分子式: C15H16N2O5
• 平均质量: 304.29794
• 单一同位素质量: 304.10592162
• SMILES: c1(cc(c(cc1O)OCC1OCCC1)c1n[nH]cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c(cc1O)OCC1CCCO1)c1n[nH]cc1
• InChI: InChI=1S/C15H16N2O5/c18-13-7-14(22-8-9-2-1-5-21-9)10(6-11(13)15(19)20)12-3-4-16-17-12/h3-4,6-7,9,18H,1-2,5,8H2,(H,16,17)(H,19,20)
• InChIKey: IWWOWBASVAPEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(oxolan-2-ylmethoxy)-5-(1H-pyrazol-3-yl)benzoic acid
• IUPAC传统名: 2-hydroxy-4-(oxolan-2-ylmethoxy)-5-(1H-pyrazol-3-yl)benzoic acid
• 别名: 2-hydroxy-5-(1H-pyrazol-3-yl)-4-(tetrahydro-2-furanylmethoxy)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.9886901
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.07237456
• LogD (pH = 7.4): -0.90421265
• Log P: 2.3122013
• 摩尔折射率: 78.4646 cm^3
• 极化性: 30.898054 Å^3
• 极化表面积: 104.67 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: 6
• 质子供体: 3
• Log P: 1.98
• LOG S: -2.53
• 极化表面积: 104.67 Å^2
• 可自由旋转的化学键: 5