1-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 418127
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(n(cnc1c1ccccc1)[C@H]1[C@@H]2C[C@H](C1)CC2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1c(ncn1[C@@H]1C[C@H]2C[C@@H]1CC2)c1ccccc1
• InChI: InChI=1S/C20H22N4/c1-23-10-9-21-20(23)19-18(15-5-3-2-4-6-15)22-13-24(19)17-12-14-7-8-16(17)11-14/h2-6,9-10,13-14,16-17H,7-8,11-12H2,1H3/t14-,16+,17-/m1/s1
• InChIKey: YEQGFYHASYQGQR-HYVNUMGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(1S,2R,4R)-bicyclo[2.2.1]heptan-2-yl]-5-(1-methylimidazol-2-yl)-4-phenylimidazole
• 别名: 3'-[(1S*,2R*,4R*)-bicyclo[2.2.1]hept-2-yl]-1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.391034
• LogD (pH = 7.4): 3.6984565
• Log P: 3.7044728
• 摩尔折射率: 105.1355 cm^3
• 极化性: 38.354794 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.5
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3