N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 583148
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cccc3n1ncc3)cccc2
• InChI: InChI=1S/C17H15N3O2/c21-15-10-11-4-1-2-6-13(11)16(15)19-17(22)14-7-3-5-12-8-9-18-20(12)14/h1-9,15-16,21H,10H2,(H,19,22)/t15-,16+/m0/s1
• InChIKey: GMCRIJDEGXGDBQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.206555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6912394
• LogD (pH = 7.4): 1.6912935
• Log P: 1.6912942
• 摩尔折射率: 93.3854 cm^3
• 极化性: 31.789606 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.5
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2