2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}morpholine

• ChemBase编号: 538627
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1OCCNC1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)C1CNCCO1
• InChI: InChI=1S/C15H22N4O2/c20-15(13-8-16-5-7-21-13)19-6-4-12-11(9-19)14(18-17-12)10-2-1-3-10/h10,13,16H,1-9H2,(H,17,18)
• InChIKey: GCUFHGPIOSRTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}morpholine
• IUPAC传统名: 2-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}morpholine
• 别名: 3-cyclobutyl-5-(2-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.37242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1592066
• LogD (pH = 7.4): -0.46238977
• Log P: 0.03455052
• 摩尔折射率: 79.4026 cm^3
• 极化性: 30.414898 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.69
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2