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

• ChemBase编号: 670700
• 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)CCn1nc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1ccc(n1)C)N
• InChI: InChI=1S/C14H23N5O2/c1-3-16-14(21)12-8-11(15)9-19(12)13(20)5-7-18-6-4-10(2)17-18/h4,6,11-12H,3,5,7-9,15H2,1-2H3,(H,16,21)/t11-,12+/m1/s1
• InChIKey: HORWFYUHERXFCD-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4382067
• LogD (pH = 7.4): -3.2353554
• Log P: -1.4974194
• 摩尔折射率: 89.7663 cm^3
• 极化性: 30.561121 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: -0.19
• LOG S: -2.49
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5