5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4H-1,2,4-triazol-3-amine

• ChemBase编号: 469583
• 分子式: C8H11N7
• 平均质量: 205.21984
• 单一同位素质量: 205.10759339
• SMILES: n1c(n[nH]c1Cc1[nH]c(nn1)N)C1CC1
• Canonical SMILES: Nc1nnc([nH]1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C8H11N7/c9-8-11-6(13-15-8)3-5-10-7(14-12-5)4-1-2-4/h4H,1-3H2,(H,10,12,14)(H3,9,11,13,15)
• InChIKey: SCWJEPZXEZNRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methyl]-4H-1,2,4-triazol-3-amine
• 别名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]-4H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Log P: -0.057225887
• 摩尔折射率: 56.9276 cm^3
• 极化性: 19.491896 Å^3
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.5963745
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.06072025
• LogD (pH = 7.4): -0.083259836

Provided by Chembridge

• Log P: -1.57
• LOG S: -0.67
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3