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

• ChemBase编号: 408866
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H22N6O2S/c1-10-15-16(22(2)21-10)18-17(26-15)23-6-4-11(5-7-23)13-8-12(19-20-13)9-14(24)25-3/h8,11H,4-7,9H2,1-3H3,(H,19,20)
• InChIKey: YTJZDIHLMDVXRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.115685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0626829
• LogD (pH = 7.4): 2.0629182
• Log P: 2.062922
• 摩尔折射率: 110.8598 cm^3
• 极化性: 37.580746 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.02
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5