1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase编号: 735686
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c1(c2nc[nH]c2)n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: C(n1ccnc1c1c[nH]cn1)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H18N4/c1-2-12-7-11(1)8-13(12)3-5-19-6-4-17-15(19)14-9-16-10-18-14/h1-2,4,6,9-13H,3,5,7-8H2,(H,16,18)/t11-,12+,13-/m1/s1
• InChIKey: VQAJCCLBLNHAGJ-FRRDWIJNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC传统名: 1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(1H-imidazol-4-yl)imidazole
• 别名: 1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.311055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9413064
• LogD (pH = 7.4): 2.1517332
• Log P: 2.1553226
• 摩尔折射率: 85.8275 cm^3
• 极化性: 29.033876 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.26
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4