2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethan-1-amine

• ChemBase编号: 416566
• 分子式: C8H15N5
• 平均质量: 181.2382
• 单一同位素质量: 181.13274551
• SMILES: n12c(nnc1CCN)CCNCC2
• Canonical SMILES: NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C8H15N5/c9-3-1-7-11-12-8-2-4-10-5-6-13(7)8/h10H,1-6,9H2
• InChIKey: VLQIDZRAQCXZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethan-1-amine
• IUPAC传统名: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethanamine
• 别名: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.7851577
• LogD (pH = 7.4): -5.4500575
• Log P: -1.7490491
• 摩尔折射率: 51.9309 cm^3
• 极化性: 19.405724 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.43
• LOG S: 0.74
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 2