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

• ChemBase编号: 459495
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)Cc2ccccc2)C(=O)NCC)n(ncc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1ccnn1CC
• InChI: InChI=1S/C20H27N5O2/c1-3-21-19(26)18-12-16(14-24(18)13-15-8-6-5-7-9-15)23-20(27)17-10-11-22-25(17)4-2/h5-11,16,18H,3-4,12-14H2,1-2H3,(H,21,26)(H,23,27)/t16-,18-/m0/s1
• InChIKey: GMHAUFONGXTKSQ-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.431695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3496524
• LogD (pH = 7.4): 0.8221352
• Log P: 0.90703183
• 摩尔折射率: 116.0583 cm^3
• 极化性: 39.91522 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: -0.18
• LOG S: -3.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7