1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 508952
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H23N5O2S/c1-10-12-13(19(2)18-10)17-15(23-12)20-7-3-5-11(9-20)14(22)16-6-4-8-21/h11,21H,3-9H2,1-2H3,(H,16,22)
• InChIKey: KNPHEXUGTWFYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.279136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49152347
• LogD (pH = 7.4): 0.4916168
• Log P: 0.491618
• 摩尔折射率: 100.8321 cm^3
• 极化性: 34.158455 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.88
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5