(2S)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine

• ChemBase编号: 831493
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1[C@H](CN2CCCC2)CCC1
• Canonical SMILES: O=C(c1cccc2n1ncc2)N1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C17H22N4O/c22-17(16-7-3-5-14-8-9-18-21(14)16)20-12-4-6-15(20)13-19-10-1-2-11-19/h3,5,7-9,15H,1-2,4,6,10-13H2/t15-/m0/s1
• InChIKey: FPIHPUKGXNIIST-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• IUPAC传统名: (2S)-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-2-(pyrrolidin-1-ylmethyl)pyrrolidine
• 别名: 7-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5159171
• LogD (pH = 7.4): 0.13546637
• Log P: 1.611183
• 摩尔折射率: 97.4985 cm^3
• 极化性: 33.43071 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.03
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3