7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 671431
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n12c(nnc1)CCN(CC(Cc1cc3c(OCO3)cc1)C)CC2
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C17H22N4O2/c1-13(8-14-2-3-15-16(9-14)23-12-22-15)10-20-5-4-17-19-18-11-21(17)7-6-20/h2-3,9,11,13H,4-8,10,12H2,1H3
• InChIKey: YLNYHVNSAKOLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.38842
• LogD (pH = 7.4): 0.31425357
• Log P: 1.6439605
• 摩尔折射率: 88.9329 cm^3
• 极化性: 33.621834 Å^3
• 极化表面积: 52.41 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: 1.28
• LOG S: -1.49
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4