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

• ChemBase编号: 496721
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1Cc2c(n(nc2CO)CC)CC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)c1sc2c(n1)n(nc2C)C)CC
• InChI: InChI=1S/C15H20N6OS/c1-4-21-12-5-6-20(7-10(12)11(8-22)18-21)15-16-14-13(23-15)9(2)17-19(14)3/h22H,4-8H2,1-3H3
• InChIKey: YRWDFXYMJUQSEC-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-ethyl-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-ethyl-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-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.25
• LOG S: -3.15
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.030339
• LogD (pH = 7.4): 1.0304585
• Log P: 1.0304601
• 摩尔折射率: 112.5834 cm^3
• 极化性: 33.64733 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.01107
• 质子受体: 5
• 质子供体: 1