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

• ChemBase编号: 855154
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C19H19N7/c1-2-14-8-9-16(20-12-14)19-18(15-6-4-3-5-7-15)21-13-26(19)11-10-17-22-24-25-23-17/h3-9,12-13H,2,10-11H2,1H3,(H,22,23,24,25)
• InChIKey: OUUKMLNAYQMIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.053917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4756465
• LogD (pH = 7.4): 1.5467751
• Log P: 2.6627123
• 摩尔折射率: 101.7003 cm^3
• 极化性: 39.959564 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.46
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6