1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 737566
• 分子式: C17H20FN5S
• 平均质量: 345.4376032
• 单一同位素质量: 345.14234489
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20FN5S/c1-12-15-16(21(2)20-12)19-17(24-15)23-9-3-8-22(10-11-23)14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3
• InChIKey: QVTBYHVRFMSWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• LogD (pH = 7.4): 3.4167771
• Log P: 3.4169102
• 摩尔折射率: 106.358 cm^3
• 极化性: 35.3196 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4064665

Provided by Chembridge

• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0