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

• ChemBase编号: 821196
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H27N5S/c1-12-15-16(20(3)19-12)18-17(23-15)22-10-6-14(7-11-22)13(2)21-8-4-5-9-21/h13-14H,4-11H2,1-3H3
• InChIKey: HTTUQCIFIGAFKV-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-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1,3-dimethyl-5-[4-(1-pyrrolidin-1-ylethyl)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): -0.70486
• LogD (pH = 7.4): -0.23821655
• Log P: 2.785788
• 摩尔折射率: 106.9565 cm^3
• 极化性: 36.748047 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.8
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3