1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 664682
• 分子式: C18H22FN5S
• 平均质量: 359.4641832
• 单一同位素质量: 359.15799495
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H22FN5S/c1-13-16-17(22(2)21-13)20-18(25-16)24-9-5-8-23(10-11-24)12-14-6-3-4-7-15(14)19/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: DVCSLEKQEIMFJA-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-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• 别名: 5-[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.05793
• LogD (pH = 7.4): 2.7665098
• Log P: 3.250263
• 摩尔折射率: 110.4721 cm^3
• 极化性: 37.528076 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: 2.71
• LOG S: -3.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3