1-{2-[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 787914
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1n(c(nc1C1CCCC1)CCn1nnnc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: C1CCC(C1)c1nn(c(n1)CCn1cnnn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N7O2/c1-2-4-13(3-1)18-20-17(7-8-24-12-19-22-23-24)25(21-18)14-5-6-15-16(11-14)27-10-9-26-15/h5-6,11-13H,1-4,7-10H2
• InChIKey: FKDXRBZYDOABOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[5-cyclopentyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[3-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2232728
• LogD (pH = 7.4): 2.2234104
• Log P: 2.223412
• 摩尔折射率: 111.8924 cm^3
• 极化性: 37.45259 Å^3
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 5