4-{5-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 694964
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(nc(nn1CCc1ccccc1)c1ccncc1)Cn1nnnc1C
• Canonical SMILES: Cc1nnnn1Cc1nc(nn1CCc1ccccc1)c1ccncc1
• InChI: InChI=1S/C18H18N8/c1-14-21-23-24-26(14)13-17-20-18(16-7-10-19-11-8-16)22-25(17)12-9-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3
• InChIKey: NLCWQMLPTLVVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.237477
• LogD (pH = 7.4): 2.2386386
• Log P: 2.2386534
• 摩尔折射率: 132.6142 cm^3
• 极化性: 36.934025 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.28
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6