(3S,5R)-5-(cyclopropylcarbamoyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 754575
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(C(=O)N2C[C@H](C(=O)NC3CC3)C[C@@H](C2)C(=O)O)c2n(nc1)CCCC2
• Canonical SMILES: OC(=O)[C@H]1C[C@H](CN(C1)C(=O)c1cnn2c1CCCC2)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N4O4/c23-16(20-13-4-5-13)11-7-12(18(25)26)10-21(9-11)17(24)14-8-19-22-6-2-1-3-15(14)22/h8,11-13H,1-7,9-10H2,(H,20,23)(H,25,26)/t11-,12+/m1/s1
• InChIKey: IHASCVCIPDZUFU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9356408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6913183
• LogD (pH = 7.4): -3.3137896
• Log P: -0.11781413
• 摩尔折射率: 104.6202 cm^3
• 极化性: 35.259174 Å^3
• 极化表面积: 104.53 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: -1.17
• LOG S: -2.14
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4