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

• ChemBase编号: 576770
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24N4O3/c23-17(16-5-3-4-15-6-7-19-22(15)16)21-10-11-25-14-18(24,13-21)12-20-8-1-2-9-20/h3-7,24H,1-2,8-14H2
• InChIKey: UQCDHDGIMKKINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.22

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.263886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0168529
• LogD (pH = 7.4): -1.4605587
• Log P: 0.22055185
• 摩尔折射率: 105.2139 cm^3
• 极化性: 36.597214 Å^3
• 极化表面积: 70.31 Å^2