4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 500215
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H28N4O3/c23-17(15-11-19-22-8-2-1-5-16(15)22)21-9-10-25-14-18(24,13-21)12-20-6-3-4-7-20/h11,24H,1-10,12-14H2
• InChIKey: QIQCXVGVBWFUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 6-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3241694
• LogD (pH = 7.4): -1.7450172
• Log P: -0.108406894
• 摩尔折射率: 106.863 cm^3
• 极化性: 36.291756 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.93
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3