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

• ChemBase编号: 546498
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C14H19N7S/c1-9-11-13(20(3)18-9)16-14(22-11)21-6-4-10(5-7-21)12-17-15-8-19(12)2/h8,10H,4-7H2,1-3H3
• InChIKey: PCJPAUGDPLUVKH-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-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• 别名: 1,3-dimethyl-5-[4-(4-methyl-4H-1,2,4-triazol-3-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): 1.0126725
• LogD (pH = 7.4): 1.0135192
• Log P: 1.01353
• 摩尔折射率: 99.0322 cm^3
• 极化性: 32.160183 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.99
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2