3-cyclobutyl-5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 376238
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(cc1)C1OCCCC1)C1CCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H27N3O2/c1-2-11-24-18(6-1)19-8-7-15(25-19)12-23-10-9-17-16(13-23)20(22-21-17)14-4-3-5-14/h7-8,14,18H,1-6,9-13H2,(H,21,22)
• InChIKey: QAOVLGTWRIMHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-cyclobutyl-5-{[5-(oxan-2-yl)furan-2-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-cyclobutyl-5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.696409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2305092
• LogD (pH = 7.4): 2.6333492
• Log P: 2.7963805
• 摩尔折射率: 98.4376 cm^3
• 极化性: 37.396465 Å^3
• 极化表面积: 54.29 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: 2.72
• LOG S: -3.0
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 4