1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 375941
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)n(ncc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccnn1CC
• InChI: InChI=1S/C18H29N5O2/c1-5-19-17(24)16-11-14(12-22(16)10-8-13(3)4)21-18(25)15-7-9-20-23(15)6-2/h7-9,14,16H,5-6,10-12H2,1-4H3,(H,19,24)(H,21,25)/t14-,16-/m0/s1
• InChIKey: DEIULVXGEGLRLW-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4451275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62247026
• LogD (pH = 7.4): 0.47459567
• Log P: 0.54380476
• 摩尔折射率: 110.5639 cm^3
• 极化性: 37.454605 Å^3
• 极化表面积: 79.26 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: 0.13
• LOG S: -3.15
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7