4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-imidazole

• ChemBase编号: 666476
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: c1(n(cnc1c1ccccc1)CC1(CC1)Cn1nccc1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)CC1(CC1)Cn1cccn1
• InChI: InChI=1S/C23H26N6/c1-2-13-27-15-12-24-22(27)21-20(19-7-4-3-5-8-19)25-18-28(21)16-23(9-10-23)17-29-14-6-11-26-29/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3
• InChIKey: LZJRSVMHIKSXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-imidazole
• IUPAC传统名: 4-phenyl-5-(1-propylimidazol-2-yl)-1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}imidazole
• 别名: 5'-phenyl-1-propyl-3'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.531419
• LogD (pH = 7.4): 3.8325126
• Log P: 3.8383253
• 摩尔折射率: 135.5918 cm^3
• 极化性: 45.380795 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.06
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 8