4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 734375
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11-15-16(21(3)20-11)19-18(26-15)22-8-9-23(17(24)12(22)2)13-6-5-7-14(10-13)25-4/h5-7,10,12H,8-9H2,1-4H3
• InChIKey: PUPKAQFAMRFTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3319845
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4918458
• LogD (pH = 7.4): 2.491927
• Log P: 2.491928
• 摩尔折射率: 111.1935 cm^3
• 极化性: 38.24025 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.77
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3