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

• ChemBase编号: 436141
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H22N4OS/c1-4-14(9-19)5-7-18(8-6-14)13-15-12-11(20-13)10(2)16-17(12)3/h19H,4-9H2,1-3H3
• InChIKey: OZNREJZHQIRISQ-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-ethylpiperidin-4-yl)methanol
• IUPAC传统名: (1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-ethylpiperidin-4-yl)methanol
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4-ethylpiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.106192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0771434
• LogD (pH = 7.4): 2.0772374
• Log P: 2.0772386
• 摩尔折射率: 92.269 cm^3
• 极化性: 31.062733 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 1.8
• LOG S: -2.88
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3