1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 737532
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-10-12-13(17(2)16-10)15-14(22-12)19-6-4-5-18(7-8-19)11(20)9-21-3/h4-9H2,1-3H3
• InChIKey: HBBQURGOVVPHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 5-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• Acid pKa: 19.824697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43576697
• LogD (pH = 7.4): 0.43585965
• Log P: 0.4358608
• 摩尔折射率: 96.3677 cm^3
• 极化性: 32.397686 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3