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

• ChemBase编号: 229726
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: n12c(nnc1CCCCC2)CNc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C14H17ClN4/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: YQKRIMJFYVFGDR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02988186
• PubChem SID: 164285636
• PubChem CID: 659545

理论计算性质

• Acid pKa: 18.060541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2309356
• LogD (pH = 7.4): 2.2316585
• Log P: 2.2316675
• 摩尔折射率: 79.6019 cm^3
• 极化性: 29.017073 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%