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

• ChemBase编号: 486837
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1c(nn(c1CCn1nnnc1C)CCc1ccccc1)C1CCOCC1
• Canonical SMILES: Cc1nnnn1CCc1nc(nn1CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C19H25N7O/c1-15-21-23-24-25(15)12-8-18-20-19(17-9-13-27-14-10-17)22-26(18)11-7-16-5-3-2-4-6-16/h2-6,17H,7-14H2,1H3
• InChIKey: ODVJRFCYPHYEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[3-(oxan-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-{2-[5-(oxan-4-yl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 5-methyl-1-{2-[1-(2-phenylethyl)-3-(tetrahydro-2H-pyran-4-yl)-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): 2.1237977
• LogD (pH = 7.4): 2.1241095
• Log P: 2.1241133
• 摩尔折射率: 127.4345 cm^3
• 极化性: 38.434334 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.93
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7