(1s,4s)-4-{4-[3-(2-hydroxyethoxy)phenyl]-1H-1,2,3-triazol-1-yl}cyclohexane-1-carboxylic acid

• ChemBase编号: 757075
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1n(cc(n1)c1cc(OCCO)ccc1)[C@@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: OCCOc1cccc(c1)c1nnn(c1)[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c21-8-9-24-15-3-1-2-13(10-15)16-11-20(19-18-16)14-6-4-12(5-7-14)17(22)23/h1-3,10-12,14,21H,4-9H2,(H,22,23)/t12-,14+
• InChIKey: IGVDYBNUYFNGPB-XBXGTLAGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[3-(2-hydroxyethoxy)phenyl]-1H-1,2,3-triazol-1-yl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1s,4s)-4-{4-[3-(2-hydroxyethoxy)phenyl]-1,2,3-triazol-1-yl}cyclohexane-1-carboxylic acid
• 别名: cis-4-{4-[3-(2-hydroxyethoxy)phenyl]-1H-1,2,3-triazol-1-yl}cyclohexanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1999187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.90876395
• LogD (pH = 7.4): -0.8059788
• Log P: 2.2275474
• 摩尔折射率: 98.0922 cm^3
• 极化性: 34.798904 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.03
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6