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

• ChemBase编号: 728815
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1n(c(nc1C1CC1)CCn1nnnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CCn1cnnn1)C1CC1
• InChI: InChI=1S/C15H17N7O/c1-23-13-6-4-12(5-7-13)22-14(8-9-21-10-16-19-20-21)17-15(18-22)11-2-3-11/h4-7,10-11H,2-3,8-9H2,1H3
• InChIKey: BNZOBKFNIMDFCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7524035
• LogD (pH = 7.4): 1.7525417
• Log P: 1.7525434
• 摩尔折射率: 98.1962 cm^3
• 极化性: 31.961191 Å^3
• 极化表面积: 83.54 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: 1.99
• LOG S: -3.17
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6