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

• ChemBase编号: 712630
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1cc(nn1CC)C)N
• InChI: InChI=1S/C13H23N5O3S/c1-4-15-13(19)11-7-10(14)8-18(11)22(20,21)12-6-9(3)16-17(12)5-2/h6,10-11H,4-5,7-8,14H2,1-3H3,(H,15,19)/t10-,11-/m0/s1
• InChIKey: WQQHUXSRGNEBAD-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.28733
• LogD (pH = 7.4): -3.0642748
• Log P: -1.353343
• 摩尔折射率: 93.3199 cm^3
• 极化性: 32.77562 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.16
• LOG S: -1.92
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 4