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

• ChemBase编号: 587255
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H24N4O3/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/h1-2,5,8,11,24H,3-4,6-7,9-10,12-14H2
• InChIKey: KMWYLUYNGKEONH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9074
• LogD (pH = 7.4): -1.3206307
• Log P: 0.30055073
• 摩尔折射率: 105.3364 cm^3
• 极化性: 36.598625 Å^3
• 极化表面积: 70.31 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: 0.08
• LOG S: -2.67
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3