5-(2-{5-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 511406
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c1(c(n(c(c1)C)C(C)C)C)c1c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CC(n1c(C)cc(c1C)c1n(cnc1c1ccccc1)CCc1nnn[nH]1)C
• InChI: InChI=1S/C21H25N7/c1-14(2)28-15(3)12-18(16(28)4)21-20(17-8-6-5-7-9-17)22-13-27(21)11-10-19-23-25-26-24-19/h5-9,12-14H,10-11H2,1-4H3,(H,23,24,25,26)
• InChIKey: MYFPKDGUZSZKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-{2-[5-(1-isopropyl-2,5-dimethylpyrrol-3-yl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• 别名: 5-{2-[5-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.1965895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.780307
• LogD (pH = 7.4): 1.8963145
• Log P: 2.8692453
• 摩尔折射率: 113.7093 cm^3
• 极化性: 43.92693 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.95
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6