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

• ChemBase编号: 492106
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2c(cc(n3nccc3)cc2)C)ncc1
• Canonical SMILES: Cc1cc(ccc1c1nccn1Cc1nnnn1c1ccccc1)n1cccn1
• InChI: InChI=1S/C21H18N8/c1-16-14-18(28-12-5-10-23-28)8-9-19(16)21-22-11-13-27(21)15-20-24-25-26-29(20)17-6-3-2-4-7-17/h2-14H,15H2,1H3
• InChIKey: JJLAWBDYZOMKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1-phenyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-({2-[2-methyl-4-(pyrazol-1-yl)phenyl]imidazol-1-yl}methyl)-1-phenyl-1,2,3,4-tetrazole
• 别名: 5-({2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-1-phenyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9055402
• LogD (pH = 7.4): 3.5126467
• Log P: 3.537526
• 摩尔折射率: 123.2885 cm^3
• 极化性: 42.941742 Å^3
• 极化表面积: 79.24 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: 3.18
• LOG S: -4.7
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 5