(2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 637780
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCCc1c[nH]nc1)CCOCCC
• Canonical SMILES: CCCOCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H33N5O3/c1-3-9-27-10-8-24-14-16(11-17(24)19(26)20-4-2)23-18(25)7-5-6-15-12-21-22-13-15/h12-13,16-17H,3-11,14H2,1-2H3,(H,20,26)(H,21,22)(H,23,25)/t16-,17-/m0/s1
• InChIKey: RJZXKPFOFXTHMS-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(2-propoxyethyl)-4-[4-(1H-pyrazol-4-yl)butanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-propoxyethyl)-4-{[4-(1H-pyrazol-4-yl)butanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.276825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.79879963
• LogD (pH = 7.4): 0.39385363
• Log P: 0.48373112
• 摩尔折射率: 105.1731 cm^3
• 极化性: 40.53152 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.01
• LOG S: -3.27
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 12