4-iodo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline

• ChemBase编号: 229746
• 分子式: C14H17IN4
• 平均质量: 368.21605
• 单一同位素质量: 368.04979456
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H17IN4/c15-11-5-7-12(8-6-11)16-10-14-18-17-13-4-2-1-3-9-19(13)14/h5-8,16H,1-4,9-10H2
• InChIKey: GPCXXYKBDUYTBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• IUPAC传统名: 4-iodo-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}aniline
• 别名: (4-Iodo-phenyl)-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-amine

登记号

• MDL号: MFCD02699650
• PubChem SID: 164285656
• PubChem CID: 2311149

理论计算性质

• Acid pKa: 18.338507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.555658
• LogD (pH = 7.4): 2.556556
• Log P: 2.5565674
• 摩尔折射率: 88.1596 cm^3
• 极化性: 32.25306 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%