N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 563308
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c2n(nc1)cccc2)C(=O)N[C@@H]1[C@H](CN(C(=O)c2occc2)C1)C1CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H20N4O3/c25-19(14-10-21-24-8-2-1-4-17(14)24)22-16-12-23(11-15(16)13-6-7-13)20(26)18-5-3-9-27-18/h1-5,8-10,13,15-16H,6-7,11-12H2,(H,22,25)/t15-,16+/m1/s1
• InChIKey: AGJMWWQEKLJYGK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furoyl)pyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4328358
• LogD (pH = 7.4): 1.4328463
• Log P: 1.4328465
• 摩尔折射率: 109.6351 cm^3
• 极化性: 37.54932 Å^3
• 极化表面积: 79.85 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: 1.47
• LOG S: -3.11
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 4