1-(4-methoxyphenyl)-2-{1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 430925
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(c3ccc(cc3)OC)ccn2)n([C@@H]2[C@@H](N3CCCC3)COC2)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H25N5O2/c1-27-17-6-4-16(5-7-17)25-12-8-22-20(25)21-23-9-13-26(21)19-15-28-14-18(19)24-10-2-3-11-24/h4-9,12-13,18-19H,2-3,10-11,14-15H2,1H3/t18-,19-/m0/s1
• InChIKey: XDINKVCCFGKEDY-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2-{1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC传统名: 1-(4-methoxyphenyl)-2-{1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazol-2-yl}imidazole
• 别名: 1-(4-methoxyphenyl)-1'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69223475
• LogD (pH = 7.4): 1.0569046
• Log P: 2.411736
• 摩尔折射率: 137.3631 cm^3
• 极化性: 41.749886 Å^3
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.41
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 5