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

• ChemBase编号: 597677
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1sc(cc1)C1OCCC1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C17H23N3O2S/c1-19-15-6-7-20(10-13(15)14(11-21)18-19)9-12-4-5-17(23-12)16-3-2-8-22-16/h4-5,16,21H,2-3,6-11H2,1H3
• InChIKey: VZQLRILTNGFWSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7595342E-4
• LogD (pH = 7.4): 1.3563441
• Log P: 1.4989481
• 摩尔折射率: 103.1602 cm^3
• 极化性: 35.02615 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -0.68
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4