1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 318362
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)(O)CN1CCCC1)C
• InChI: InChI=1S/C16H25N5OS/c1-12-13-14(19(2)18-12)17-15(23-13)21-9-5-16(22,6-10-21)11-20-7-3-4-8-20/h22H,3-11H2,1-2H3
• InChIKey: BZGAUYFZWJLGSK-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}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3040109
• LogD (pH = 7.4): -1.2900163
• Log P: 1.142279
• 摩尔折射率: 103.9016 cm^3
• 极化性: 35.543552 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.57
• LOG S: -1.98
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3