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

• ChemBase编号: 462977
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCCC2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)N1CCCC1)C
• InChI: InChI=1S/C15H23N5S/c1-11-13-14(18(2)17-11)16-15(21-13)20-9-5-12(6-10-20)19-7-3-4-8-19/h12H,3-10H2,1-2H3
• InChIKey: HIQXISSMPQTJOI-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-yl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrrolidin-1-yl)piperidine
• 别名: 1,3-dimethyl-5-(4-pyrrolidin-1-ylpiperidin-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): -1.369688
• LogD (pH = 7.4): 0.13537543
• Log P: 1.9086123
• 摩尔折射率: 97.7197 cm^3
• 极化性: 33.068394 Å^3
• 极化表面积: 37.19 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: 1.93
• LOG S: -2.07
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2