(2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 833520
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1c(C)n[nH]c1C)N
• InChI: InChI=1S/C15H25N5O2/c1-4-17-15(22)13-7-11(16)8-20(13)14(21)6-5-12-9(2)18-19-10(12)3/h11,13H,4-8,16H2,1-3H3,(H,17,22)(H,18,19)/t11-,13+/m1/s1
• InChIKey: QQPSTXNYFILQSK-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.984139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9973524
• LogD (pH = 7.4): -2.7921793
• Log P: -1.0542132
• 摩尔折射率: 84.8246 cm^3
• 极化性: 32.317608 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.48
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5