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

• ChemBase编号: 525771
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCC(=O)OC)CCCC1
• Canonical SMILES: COC(=O)CCC1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-13-14(18(2)17-10)16-15(22-13)19-9-5-4-6-11(19)7-8-12(20)21-3/h11H,4-9H2,1-3H3
• InChIKey: LPJHCDMTIYMEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)propanoate
• IUPAC传统名: methyl 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)propanoate
• 别名: methyl 3-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-2-yl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5356016
• LogD (pH = 7.4): 2.535692
• Log P: 2.5356932
• 摩尔折射率: 96.8479 cm^3
• 极化性: 33.074802 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.35
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5