1-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 718537
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(n(nc1C1CCOCC1)Cc1cc2c(OCO2)cc1)C1CC1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O3/c1-4-15-16(24-11-23-15)9-12(1)10-21-18(14-2-3-14)19-17(20-21)13-5-7-22-8-6-13/h1,4,9,13-14H,2-3,5-8,10-11H2
• InChIKey: SUFXZLGBLGXKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-5-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8252525
• LogD (pH = 7.4): 2.8255444
• Log P: 2.8255482
• 摩尔折射率: 99.73 cm^3
• 极化性: 33.90604 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 4