N-(1-hydroxy-2-methylpropan-2-yl)-N-(thiophen-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 637911
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N(Cc2cscc2)C(CO)(C)C)c2n(nc1)CCCC2
• Canonical SMILES: OCC(N(C(=O)c1cnn2c1CCCC2)Cc1cscc1)(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-17(2,12-21)19(10-13-6-8-23-11-13)16(22)14-9-18-20-7-4-3-5-15(14)20/h6,8-9,11,21H,3-5,7,10,12H2,1-2H3
• InChIKey: SGPQQKLWYOSYAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-N-(thiophen-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxy-2-methylpropan-2-yl)-N-(thiophen-3-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-(2-hydroxy-1,1-dimethylethyl)-N-(3-thienylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.769866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9041448
• LogD (pH = 7.4): 1.9041821
• Log P: 1.9041826
• 摩尔折射率: 103.444 cm^3
• 极化性: 34.553368 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5