(2S,4R)-N-methyl-1-(oxan-4-yl)-4-{pyrazolo[1,5-a]pyridine-3-amido}pyrrolidine-2-carboxamide

• ChemBase编号: 673588
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2n(nc1)cccc2)C(=O)N[C@@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H25N5O3/c1-20-19(26)17-10-13(12-23(17)14-5-8-27-9-6-14)22-18(25)15-11-21-24-7-3-2-4-16(15)24/h2-4,7,11,13-14,17H,5-6,8-10,12H2,1H3,(H,20,26)(H,22,25)/t13-,17+/m1/s1
• InChIKey: HYPXXAVTAHKWBS-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-{pyrazolo[1,5-a]pyridine-3-amido}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-(oxan-4-yl)-4-{pyrazolo[1,5-a]pyridine-3-amido}pyrrolidine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(methylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.685421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3811572
• LogD (pH = 7.4): -0.74298537
• Log P: -0.38779512
• 摩尔折射率: 111.563 cm^3
• 极化性: 39.038166 Å^3
• 极化表面积: 87.97 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: 0.74
• LOG S: -2.54
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4