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

• ChemBase编号: 384334
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1scc(c1)CN(C)C
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C15H22N4OS/c1-18(2)6-11-5-12(21-10-11)7-19-4-3-14-13(8-19)15(9-20)17-16-14/h5,10,20H,3-4,6-9H2,1-2H3,(H,16,17)
• InChIKey: VUNLYUMIOWKHBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [5-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [5-({4-[(dimethylamino)methyl]-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: 13.238124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3585806
• LogD (pH = 7.4): -0.2527228
• Log P: 0.8428881
• 摩尔折射率: 87.9245 cm^3
• 极化性: 32.96947 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 0.02
• LOG S: -0.44
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5