(1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 120164
• 分子式: C9H12N4O2
• 平均质量: 208.21718
• 单一同位素质量: 208.09602564
• SMILES: n1c(n[nH]c1N)[C@H]1[C@@H](C(=O)O)CC=CC1
• Canonical SMILES: OC(=O)[C@H]1CC=CC[C@H]1c1n[nH]c(n1)N
• InChI: InChI=1S/C9H12N4O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-2,5-6H,3-4H2,(H,14,15)(H3,10,11,12,13)/t5-,6+/m1/s1
• InChIKey: NKUGEHQZWWVAME-RITPCOANSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: (1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
• 别名: (1S,6R)-6-(5-amino-1H-1,2,4-triazol-3-yl)cyclohex-3-enecarboxylic acid

登记号

• PubChem SID: 162214517
• PubChem CID: 52095279

理论计算性质

• Acid pKa: 3.382296
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.723316
• LogD (pH = 7.4): -2.311268
• Log P: -0.045335446
• 摩尔折射率: 56.2763 cm^3
• 极化性: 19.908718 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true