sodium 2-phenyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate

• ChemBase编号: 255978
• 分子式: C14H13N2NaO2
• 平均质量: 264.25499
• 单一同位素质量: 264.08747195
• SMILES: n1(c(c2c(n1)CCCC2)C(=O)[O-])c1ccccc1.[Na+]
• Canonical SMILES: [O-]C(=O)c1c2CCCCc2nn1c1ccccc1.[Na+]
• InChI: InChI=1S/C14H14N2O2.Na/c17-14(18)13-11-8-4-5-9-12(11)15-16(13)10-6-2-1-3-7-10;/h1-3,6-7H,4-5,8-9H2,(H,17,18);/q;+1/p-1
• InChIKey: DUFLRIMCWWKSRR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-phenyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
• IUPAC传统名: sodium 2-phenyl-4,5,6,7-tetrahydroindazole-3-carboxylate
• 别名: sodium 2-phenyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate

登记号

• MDL号: MFCD10686699
• PubChem SID: 164311888
• PubChem CID: 42956124

理论计算性质

• Acid pKa: 3.4937823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.958377
• LogD (pH = 7.4): -0.41647172
• Log P: 2.9628186
• 摩尔折射率: 79.4489 cm^3
• 极化性: 26.12125 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.949

产品相关信息

• 纯度: 95%