(2S,4S)-4-amino-N-ethyl-1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 741474
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1nc(c(c1C)CC)C)N
• InChI: InChI=1S/C16H27N5O2/c1-5-13-10(3)19-21(11(13)4)9-15(22)20-8-12(17)7-14(20)16(23)18-6-2/h12,14H,5-9,17H2,1-4H3,(H,18,23)/t12-,14-/m0/s1
• InChIKey: NEOLZFODEAWRHK-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.318889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5187347
• LogD (pH = 7.4): -2.3148015
• Log P: -0.5768807
• 摩尔折射率: 99.8588 cm^3
• 极化性: 34.077343 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: 0.61
• LOG S: -2.06
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5