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

• ChemBase编号: 824997
• 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(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H22N4O2S/c1-4-21-12(20)9-11-7-5-6-8-19(11)15-16-14-13(22-15)10(2)17-18(14)3/h11H,4-9H2,1-3H3
• InChIKey: KTVSGRMTSPJFME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6037652
• LogD (pH = 7.4): 2.603839
• Log P: 2.6038399
• 摩尔折射率: 96.8415 cm^3
• 极化性: 33.074364 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: 2.29
• LOG S: -3.51
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5