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

• ChemBase编号: 412729
• 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(CCC(=O)OC)CC1
• Canonical SMILES: COC(=O)CCN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-10-12-13(17(2)16-10)15-14(22-12)19-8-6-18(7-9-19)5-4-11(20)21-3/h4-9H2,1-3H3
• InChIKey: PCDULVLMVFDXKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41892987
• LogD (pH = 7.4): 1.0084962
• Log P: 1.1840184
• 摩尔折射率: 96.3308 cm^3
• 极化性: 32.77203 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 1.06
• LOG S: -1.46
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5