N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 740416
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1cccc2n1ncc2)CO
• InChI: InChI=1S/C13H17N3O2S/c1-19-8-6-10(9-17)15-13(18)12-4-2-3-11-5-7-14-16(11)12/h2-5,7,10,17H,6,8-9H2,1H3,(H,15,18)/t10-/m0/s1
• InChIKey: OYYZVGUAKOGMSN-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.594475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8753469
• LogD (pH = 7.4): 0.87540114
• Log P: 0.87540185
• 摩尔折射率: 87.6303 cm^3
• 极化性: 29.680403 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.12
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6