1-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carbonyl]piperidine

• ChemBase编号: 649707
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](C(=O)N2CCCCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1c1sc2c(n1)n(nc2C)C)N1CCCCC1
• InChI: InChI=1S/C16H23N5OS/c1-11-13-14(19(2)18-11)17-16(23-13)21-10-6-7-12(21)15(22)20-8-4-3-5-9-20/h12H,3-10H2,1-2H3/t12-/m0/s1
• InChIKey: IYQXPZJBFOUOMQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carbonyl]piperidine
• IUPAC传统名: 1-[(2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carbonyl]piperidine
• 别名: 1,3-dimethyl-5-[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 19.053904
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0624382
• LogD (pH = 7.4): 2.0625203
• Log P: 2.0625215
• 摩尔折射率: 101.8561 cm^3
• 极化性: 34.62009 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2