(3R)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methylpiperazine

• ChemBase编号: 395175
• 分子式: C11H17N5S
• 平均质量: 251.35118
• 单一同位素质量: 251.12046657
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H](NCC1)C
• Canonical SMILES: C[C@H]1NCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H17N5S/c1-7-6-16(5-4-12-7)11-13-10-9(17-11)8(2)14-15(10)3/h7,12H,4-6H2,1-3H3/t7-/m1/s1
• InChIKey: ORWBHEPIKSOABU-SSDOTTSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5851867
• LogD (pH = 7.4): -2.8092822E-4
• Log P: 1.3566554
• 摩尔折射率: 79.9018 cm^3
• 极化性: 26.439816 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.79
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 1