1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 347695
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCCC1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CCN1CCCCO1
• InChI: InChI=1S/C17H26N4O2/c22-16(7-10-21-8-1-2-11-23-21)20-9-6-15-14(12-20)17(19-18-15)13-4-3-5-13/h13H,1-12H2,(H,18,19)
• InChIKey: HXHFNJFQRYVMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 3-cyclobutyl-5-[3-(1,2-oxazinan-2-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6790252
• LogD (pH = 7.4): 0.6800053
• Log P: 0.6800178
• 摩尔折射率: 89.0701 cm^3
• 极化性: 34.086967 Å^3
• 极化表面积: 61.46 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: 1.24
• LOG S: -2.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4