1-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 521075
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cn(nc2)CC)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C18H27N5O3/c1-4-7-8-16(24)23-12-14(9-15(23)18(26)19-5-2)21-17(25)13-10-20-22(6-3)11-13/h4,7,10-11,14-15H,5-6,8-9,12H2,1-3H3,(H,19,26)(H,21,25)/b7-4+/t14-,15+/m1/s1
• InChIKey: BEMNDUXAHARGMU-PWZNUNQRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28280964
• LogD (pH = 7.4): -0.28279704
• Log P: -0.28279656
• 摩尔折射率: 110.7849 cm^3
• 极化性: 37.177174 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7