2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase编号: 755938
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H22N6S/c1-2-23-16(18-13-19-23)12-21-8-5-9-22(11-10-21)17-20-14-6-3-4-7-15(14)24-17/h3-4,6-7,13H,2,5,8-12H2,1H3
• InChIKey: AAZQVLVKYRJVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6431555
• LogD (pH = 7.4): 2.6539464
• Log P: 2.708633
• 摩尔折射率: 108.7118 cm^3
• 极化性: 37.71519 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.61
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4