N-[(3S,4R)-4-(propan-2-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 745367
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)C(C)C)c2n(nc1)CCCC2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H26N4O2/c1-11(2)14-9-20(10-15(14)19-12(3)22)17(23)13-8-18-21-7-5-4-6-16(13)21/h8,11,14-15H,4-7,9-10H2,1-3H3,(H,19,22)/t14-,15+/m0/s1
• InChIKey: UBGICHMYUSYVTR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.454319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5731557
• LogD (pH = 7.4): 0.5731933
• Log P: 0.5731938
• 摩尔折射率: 99.9025 cm^3
• 极化性: 33.534184 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3