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

• ChemBase编号: 685051
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H18N6OS/c1-8-11-12(19(3)17-8)16-14(22-11)20-7-5-4-6-10(20)13-15-9(2)18-21-13/h10H,4-7H2,1-3H3
• InChIKey: ZBNPXVKPTOGPFR-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}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1,3-dimethyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7557826
• LogD (pH = 7.4): 2.755867
• Log P: 2.755868
• 摩尔折射率: 95.795 cm^3
• 极化性: 31.443106 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.39
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 2