5-ethyl-2-{4-phenyl-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}pyridine

• ChemBase编号: 608436
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c(ncn1CCCc1nnn[nH]1)c1ccccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-2-15-10-11-17(21-13-15)20-19(16-7-4-3-5-8-16)22-14-27(20)12-6-9-18-23-25-26-24-18/h3-5,7-8,10-11,13-14H,2,6,9,12H2,1H3,(H,23,24,25,26)
• InChIKey: MMGKOELVIGKONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{4-phenyl-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{5-phenyl-3-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazol-4-yl}pyridine
• 别名: 5-ethyl-2-{4-phenyl-1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• Acid pKa: 5.117258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8100014
• LogD (pH = 7.4): 1.8457699
• Log P: 2.9755473
• 摩尔折射率: 106.4553 cm^3
• 极化性: 41.805687 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.88
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7