1-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 726243
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(ncn1CCN1CCN(CC1)C)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: CN1CCN(CC1)CCn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C19H24N6/c1-23-7-9-24(10-8-23)11-12-25-15-22-18(16-5-3-2-4-6-16)19(25)17-13-20-14-21-17/h2-6,13-15H,7-12H2,1H3,(H,20,21)
• InChIKey: QNHSRVFWSGKRJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{2-[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}-4-methylpiperazine
• 别名: 3'-[2-(4-methylpiperazin-1-yl)ethyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.124471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4077815
• LogD (pH = 7.4): 0.59921056
• Log P: 1.8118985
• 摩尔折射率: 100.3394 cm^3
• 极化性: 41.0855 Å^3
• 极化表面积: 52.98 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.35
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5