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

• ChemBase编号: 702630
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)c1sc(cc1)C1OCCC1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)c1ccc(s1)C1CCCO1)CC
• InChI: InChI=1S/C18H23N3O3S/c1-2-21-14-7-8-20(10-12(14)13(11-22)19-21)18(23)17-6-5-16(25-17)15-4-3-9-24-15/h5-6,15,22H,2-4,7-11H2,1H3
• InChIKey: PPJVQDQKLLZZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2123404
• LogD (pH = 7.4): 1.2123514
• Log P: 1.2123517
• 摩尔折射率: 108.2379 cm^3
• 极化性: 36.473904 Å^3
• 极化表面积: 67.59 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: -3.21
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4