N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 336040
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)CC(C)C)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(C)C)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C18H31N5O2/c1-6-22(7-2)18(25)16-10-14(12-23(16)11-13(3)4)20-17(24)15-8-9-19-21(15)5/h8-9,13-14,16H,6-7,10-12H2,1-5H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: AEFQILAKHWJVQF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methylpropyl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: (4R)-N,N-diethyl-1-isobutyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.533016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5545175
• LogD (pH = 7.4): 0.1576809
• Log P: 0.65053797
• 摩尔折射率: 110.0866 cm^3
• 极化性: 37.699207 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.05
• LOG S: -3.02
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7