3-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 594445
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(n(cnc1c1ccccc1)CC1N(Cc2c(C1)cccc2)C)c1ncc[nH]1
• Canonical SMILES: CN1Cc2ccccc2CC1Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-27-14-19-10-6-5-9-18(19)13-20(27)15-28-16-26-21(17-7-3-2-4-8-17)22(28)23-24-11-12-25-23/h2-12,16,20H,13-15H2,1H3,(H,24,25)
• InChIKey: AASNUTUXJRGCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 3-{[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-[(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.024305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83728105
• LogD (pH = 7.4): 2.970739
• Log P: 3.7806022
• 摩尔折射率: 122.2191 cm^3
• 极化性: 44.712738 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.95
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4