N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 762597
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H22N4O3S/c19-14(12-11-16-18-9-2-1-5-13(12)18)15-6-10-22(20,21)17-7-3-4-8-17/h11H,1-10H2,(H,15,19)
• InChIKey: XWUPNLPCRBJFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53293234
• LogD (pH = 7.4): -0.5328946
• Log P: -0.5328939
• 摩尔折射率: 95.0357 cm^3
• 极化性: 32.185234 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4