1-(1H-imidazol-2-ylmethyl)-4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 349142
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(Cn2nccc2)ccc1)Cc1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cccc(c1)Cn1cccn1)Cc1[nH]ccn1
• InChI: InChI=1S/C23H20N6/c1-2-7-19(8-3-1)22-23(28(17-26-22)16-21-24-11-12-25-21)20-9-4-6-18(14-20)15-29-13-5-10-27-29/h1-14,17H,15-16H2,(H,24,25)
• InChIKey: KTEOSTWQFMGMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-phenyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-phenyl-5-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• 别名: 1-{3-[1-(1H-imidazol-2-ylmethyl)-4-phenyl-1H-imidazol-5-yl]benzyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 13.226117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4040291
• LogD (pH = 7.4): 3.4119942
• Log P: 3.5102568
• 摩尔折射率: 124.0978 cm^3
• 极化性: 45.45675 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6