N-[(3S,4R)-4-(4-methylphenyl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 650605
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)c2n(nc1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-14-6-8-16(9-7-14)18-12-24(13-19(18)23-15(2)26)21(27)17-11-22-25-10-4-3-5-20(17)25/h3-11,18-19H,12-13H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: CIJFDMPACXRZPA-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.350882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8977784
• LogD (pH = 7.4): 1.8977889
• Log P: 1.897789
• 摩尔折射率: 114.3625 cm^3
• 极化性: 39.674843 Å^3
• 极化表面积: 66.71 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: 1.44
• LOG S: -3.07
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3