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

• ChemBase编号: 725114
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(n(nc1CO)CC)CCN(C2)Cc1cnc(nc1)c1occc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnc(nc1)c1ccco1)CC
• InChI: InChI=1S/C18H21N5O2/c1-2-23-16-5-6-22(11-14(16)15(12-24)21-23)10-13-8-19-18(20-9-13)17-4-3-7-25-17/h3-4,7-9,24H,2,5-6,10-12H2,1H3
• InChIKey: BUFZITVTFIPZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-ethyl-5-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (1-ethyl-5-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (1-ethyl-5-{[2-(2-furyl)pyrimidin-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: 14.012167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14253037
• LogD (pH = 7.4): 0.85572726
• Log P: 0.90854067
• 摩尔折射率: 116.9228 cm^3
• 极化性: 36.238518 Å^3
• 极化表面积: 80.21 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: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.85
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5