(2S,4S)-4-amino-1-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 782416
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(=O)n([nH]1)c1ccccc1)N)C
• InChI: InChI=1S/C18H23N5O3/c1-11(2)20-17(25)15-8-12(19)10-22(15)18(26)14-9-16(24)23(21-14)13-6-4-3-5-7-13/h3-7,9,11-12,15,21H,8,10,19H2,1-2H3,(H,20,25)/t12-,15-/m0/s1
• InChIKey: QDAFGMCSOWIZNM-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(5-oxo-1-phenyl-2H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(5-oxo-1-phenyl-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 4.975802
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8950478
• LogD (pH = 7.4): -1.7857742
• Log P: -1.7875696
• 摩尔折射率: 107.4694 cm^3
• 极化性: 37.032986 Å^3
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.35
• 极化表面积: 113.22 Å^2
• 可自由旋转的化学键: 4