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

• ChemBase编号: 482970
• 分子式: C21H18N8
• 平均质量: 382.42122
• 单一同位素质量: 382.16544262
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(Cn2nccc2)cccc1)Cc1nnn[nH]1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1ccccc1Cn1cccn1)Cc1nnn[nH]1
• InChI: InChI=1S/C21H18N8/c1-2-7-16(8-3-1)20-21(28(15-22-20)14-19-24-26-27-25-19)18-10-5-4-9-17(18)13-29-12-6-11-23-29/h1-12,15H,13-14H2,(H,24,25,26,27)
• InChIKey: IUKVNWRBPHESOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.066437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9718165
• LogD (pH = 7.4): 1.300166
• Log P: 2.1627111
• 摩尔折射率: 123.4036 cm^3
• 极化性: 43.639233 Å^3
• 极化表面积: 90.1 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: 1
• Log P: 1.69
• LOG S: -3.43
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6