(5-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 593065
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: c12nc(sc1c(nn2C)C)N1Cc2c(n(nc2CO)C)CC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C14H18N6OS/c1-8-12-13(19(3)16-8)15-14(22-12)20-5-4-11-9(6-20)10(7-21)17-18(11)2/h21H,4-7H2,1-3H3
• InChIKey: SAMYGWYUGPYOKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.012252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67352897
• LogD (pH = 7.4): 0.6736505
• Log P: 0.6736522
• 摩尔折射率: 107.8348 cm^3
• 极化性: 31.81612 Å^3
• 极化表面积: 72.0 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: 1
• Log P: -0.28
• LOG S: -2.59
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 2