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

• ChemBase编号: 229135
• 分子式: C17H18N4S
• 平均质量: 310.41662
• 单一同位素质量: 310.1252176
• SMILES: c1(n2c(nn1)CCCCC2)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H18N4S/c1-3-7-13(8-4-1)14-12-22-17(18-14)11-16-20-19-15-9-5-2-6-10-21(15)16/h1,3-4,7-8,12H,2,5-6,9-11H2
• InChIKey: RFVMMSABOJTQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole
• IUPAC传统名: 4-phenyl-2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole
• 别名: 3-(4-Phenyl-thiazol-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

登记号

• MDL号: MFCD06326232
• PubChem SID: 164285045
• PubChem CID: 2317564

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3829837
• LogD (pH = 7.4): 3.38401
• Log P: 3.3840232
• 摩尔折射率: 89.2761 cm^3
• 极化性: 34.660038 Å^3
• 极化表面积: 43.6 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%