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

• ChemBase编号: 730226
• 分子式: C8H15N5
• 平均质量: 181.2382
• 单一同位素质量: 181.13274551
• SMILES: c1(n2c(nn1)CCNCC2)C(N)C
• Canonical SMILES: CC(c1nnc2n1CCNCC2)N
• InChI: InChI=1S/C8H15N5/c1-6(9)8-12-11-7-2-3-10-4-5-13(7)8/h6,10H,2-5,9H2,1H3
• InChIKey: PDWSPASWSRKZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethan-1-amine
• IUPAC传统名: 1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethanamine
• 别名: 1-(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): -6.951847
• LogD (pH = 7.4): -3.7918766
• Log P: -1.4172976
• 摩尔折射率: 51.7254 cm^3
• 极化性: 19.480642 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: 0.74
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 1