3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 733850
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC(=O)c1[nH]nc(c1)CC
• InChI: InChI=1S/C19H26N6O2/c1-3-14-9-16(24-23-14)18(26)22-15-10-17(19(27)21-4-2)25(12-15)11-13-5-7-20-8-6-13/h5-9,15,17H,3-4,10-12H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)/t15-,17-/m0/s1
• InChIKey: FFAYPKHWDDMUOO-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 9.809477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.76387584
• LogD (pH = 7.4): 0.01167106
• Log P: 0.04078139
• 摩尔折射率: 103.1552 cm^3
• 极化性: 39.03187 Å^3

Provided by Chembridge

• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -1.39
• LOG S: -0.72