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

• ChemBase编号: 775701
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-13-14(18(2)17-10)16-15(22-13)19-8-6-11(7-9-19)4-5-12(20)21-3/h11H,4-9H2,1-3H3
• InChIKey: XJMWXAPBVXVUKI-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-4-yl)propanoate
• IUPAC传统名: methyl 3-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)propanoate
• 别名: methyl 3-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3280885
• LogD (pH = 7.4): 2.3281825
• Log P: 2.3281837
• 摩尔折射率: 97.0547 cm^3
• 极化性: 33.07473 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: 1.81
• LOG S: -3.1
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5