1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 318631
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1nccn1CCC1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H24N6S/c1-12-15-16(21(3)20-12)19-17(24-15)23-9-5-14(6-10-23)4-8-22-11-7-18-13(22)2/h7,11,14H,4-6,8-10H2,1-3H3
• InChIKey: AXKPGXGADFKIKG-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-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1,3-dimethyl-5-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-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: 0
• LogD (pH = 5.5): 1.3283697
• LogD (pH = 7.4): 2.0962996
• Log P: 2.3413777
• 摩尔折射率: 108.0368 cm^3
• 极化性: 36.686764 Å^3
• 极化表面积: 51.77 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: 1.51
• LOG S: -3.0
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4