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

• ChemBase编号: 588048
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc2c(cc1)CCC2)Cn1nnnc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)Cn1cnnn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H21N7O/c1-2-13-4-5-16(10-15(13)3-1)25-17(11-24-12-19-22-23-24)20-18(21-25)14-6-8-26-9-7-14/h4-5,10,12,14H,1-3,6-9,11H2
• InChIKey: BKYZJDLVPDWHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{[2-(2,3-dihydro-1H-inden-5-yl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• 别名: 1-{[1-(2,3-dihydro-1H-inden-5-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2962866
• LogD (pH = 7.4): 2.2963204
• Log P: 2.296321
• 摩尔折射率: 111.2663 cm^3
• 极化性: 36.6881 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.85
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4