5-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 684659
• 分子式: C18H30N6O3
• 平均质量: 378.4692
• 单一同位素质量: 378.23793885
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc([nH]n2)N)C1)C(=O)C(C)(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C(C)(C)C)NC(=O)c1n[nH]c(c1)N)CC
• InChI: InChI=1S/C18H30N6O3/c1-6-23(7-2)16(26)13-8-11(10-24(13)17(27)18(3,4)5)20-15(25)12-9-14(19)22-21-12/h9,11,13H,6-8,10H2,1-5H3,(H,20,25)(H3,19,21,22)/t11-,13-/m0/s1
• InChIKey: MIRGIJHVARVWEB-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768031
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.03511246
• LogD (pH = 7.4): 0.033391315
• Log P: 0.035203725
• 摩尔折射率: 102.8042 cm^3
• 极化性: 38.659367 Å^3
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.07
• LOG S: -2.36
• 极化表面积: 124.42 Å^2
• 可自由旋转的化学键: 6