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

• ChemBase编号: 628372
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-15-16(21(2)20-12)19-18(26-15)23-10-8-22(9-11-23)14-6-4-13(5-7-14)17(24)25-3/h4-7H,8-11H2,1-3H3
• InChIKey: OTWLBEFMIXLKBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.217619
• LogD (pH = 7.4): 3.217724
• Log P: 3.2177255
• 摩尔折射率: 113.3015 cm^3
• 极化性: 38.242863 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.94
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4