5-phenyl-2-{2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2H-1,2,3,4-tetrazole

• ChemBase编号: 635088
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1c(nnn1CCc1nc(n[nH]1)CCc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H19N7/c1-3-7-15(8-4-1)11-12-17-20-18(22-21-17)13-14-26-24-19(23-25-26)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,21,22)
• InChIKey: BOXDHFCDGWVVAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.678473
• Log P: 4.6788826
• 摩尔折射率: 124.084 cm^3
• 极化性: 37.822536 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
• Acid pKa: 10.419766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6783576

Provided by Chembridge

• Log P: 3.34
• LOG S: -4.57
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1