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

• ChemBase编号: 353966
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H23N5OS/c1-5-6-7-11-14(21)18(3)8-9-20(11)15-16-13-12(22-15)10(2)17-19(13)4/h11H,5-9H2,1-4H3
• InChIKey: NMRHRTCERUJZIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.122103
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4032185
• LogD (pH = 7.4): 2.4032996
• Log P: 2.4033005
• 摩尔折射率: 98.6787 cm^3
• 极化性: 33.504414 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4