2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase编号: 605943
• 分子式: C18H23N5S
• 平均质量: 341.47372
• 单一同位素质量: 341.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(nn(c2)C)C)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H23N5S/c1-14-15(12-21(2)20-14)13-22-8-5-9-23(11-10-22)18-19-16-6-3-4-7-17(16)24-18/h3-4,6-7,12H,5,8-11,13H2,1-2H3
• InChIKey: MUMRGJIRDICPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5285692
• LogD (pH = 7.4): 2.301241
• Log P: 3.0965483
• 摩尔折射率: 110.0536 cm^3
• 极化性: 38.520638 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.5
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3