N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 522983
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@H]1C[C@H](N(C1)CCC)C(=O)NCC
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C19H26N6O2/c1-3-9-25-12-13(10-17(25)19(27)20-4-2)22-18(26)16-11-15(23-24-16)14-7-5-6-8-21-14/h5-8,11,13,17H,3-4,9-10,12H2,1-2H3,(H,20,27)(H,22,26)(H,23,24)/t13-,17-/m0/s1
• InChIKey: QAMORRKUDZPFBL-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-propylpyrrolidin-3-yl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-propyl-4-{[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.862377
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86953026
• LogD (pH = 7.4): 0.57495713
• Log P: 0.6701504
• 摩尔折射率: 102.989 cm^3
• 极化性: 40.459328 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.48
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7