N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 437478
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n12c(C(=O)NCC3CN(C(=O)C3)C3CC3)cccc1ccn2
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C16H18N4O2/c21-15-8-11(10-19(15)12-4-5-12)9-17-16(22)14-3-1-2-13-6-7-18-20(13)14/h1-3,6-7,11-12H,4-5,8-10H2,(H,17,22)
• InChIKey: DWAIXTSJZMYYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.686102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.095504664
• LogD (pH = 7.4): 0.095559075
• Log P: 0.09555978
• 摩尔折射率: 92.2365 cm^3
• 极化性: 31.284779 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.76
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 4