1,3-dimethyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

• ChemBase编号: 474436
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c12nc(sc1c(nn2C)C)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C12H14N6S/c1-7-10-11(17(2)16-7)14-12(19-10)18-4-3-9-8(6-18)5-13-15-9/h5H,3-4,6H2,1-2H3,(H,13,15)
• InChIKey: SVCNMCHQKXTKFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1H-pyrazolo[3,4-d][1,3]thiazole
• IUPAC传统名: 1,3-dimethyl-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazolo[3,4-d][1,3]thiazole
• 别名: 5-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.776712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5737439
• LogD (pH = 7.4): 1.5743698
• Log P: 1.5743778
• 摩尔折射率: 85.7594 cm^3
• 极化性: 27.575628 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 1