N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 736599
• 分子式: C13H15FN6O
• 平均质量: 290.2962032
• 单一同位素质量: 290.12913735
• SMILES: n1(c2cc(C(=O)NC[C@H]3NC[C@H](C3)F)ccn2)cnnc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C13H15FN6O/c14-10-4-11(16-5-10)6-17-13(21)9-1-2-15-12(3-9)20-7-18-19-8-20/h1-3,7-8,10-11,16H,4-6H2,(H,17,21)/t10-,11-/m0/s1
• InChIKey: JEVXRPXSXCLKOJ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.533126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9320264
• LogD (pH = 7.4): -2.411941
• Log P: -0.9283846
• 摩尔折射率: 85.9157 cm^3
• 极化性: 27.606358 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.42
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4