2-methyl-6-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole

• ChemBase编号: 597751
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(n(ncn1)c1cc2sc(nc2cc1)C)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1ncnn1c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C17H22N6S/c1-13-20-15-5-4-14(10-16(15)24-13)23-17(18-12-19-23)11-22-7-3-6-21(2)8-9-22/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: NPVAUMPLUXWGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2,4-triazol-1-yl}-1,3-benzothiazole
• 别名: 2-methyl-6-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-1,2,4-triazol-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): -1.5428417
• LogD (pH = 7.4): 0.13645412
• Log P: 1.557478
• 摩尔折射率: 97.8904 cm^3
• 极化性: 38.790905 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.44
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3