(1-ethyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 438568
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1sc(nc1)N1CCCC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnc(s1)N1CCCC1)CC
• InChI: InChI=1S/C17H25N5OS/c1-2-22-16-5-8-20(11-14(16)15(12-23)19-22)10-13-9-18-17(24-13)21-6-3-4-7-21/h9,23H,2-8,10-12H2,1H3
• InChIKey: PXXZMQHYVODGLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: {1-ethyl-5-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.012166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32339567
• LogD (pH = 7.4): 1.3940175
• Log P: 1.4584175
• 摩尔折射率: 108.8919 cm^3
• 极化性: 36.43792 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -0.29
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 5