(2S,4R)-4-amino-N-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 759433
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCc1cn(nc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1cnn(c1)C)N
• InChI: InChI=1S/C14H23N5O2/c1-3-16-14(21)12-6-11(15)9-19(12)13(20)5-4-10-7-17-18(2)8-10/h7-8,11-12H,3-6,9,15H2,1-2H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: ONABVDQKRSMVCJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(1-methylpyrazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.167952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2012844
• LogD (pH = 7.4): -2.9993925
• Log P: -1.2614686
• 摩尔折射率: 90.2994 cm^3
• 极化性: 30.559378 Å^3
• 极化表面积: 93.25 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: 2
• Log P: -1.39
• LOG S: -1.46
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5