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

• ChemBase编号: 791626
• 分子式: C14H25N5O3S
• 平均质量: 343.445
• 单一同位素质量: 343.16781069
• SMILES: S(=O)(=O)(N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1n(ncc1)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccnn1CC)N)CC
• InChI: InChI=1S/C14H25N5O3S/c1-4-17(5-2)14(20)12-9-11(15)10-19(12)23(21,22)13-7-8-16-18(13)6-3/h7-8,11-12H,4-6,9-10,15H2,1-3H3/t11-,12-/m0/s1
• InChIKey: DLAAAHYNFLGOFX-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.965105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8381987
• LogD (pH = 7.4): -2.615157
• Log P: -0.90422916
• 摩尔折射率: 98.3737 cm^3
• 极化性: 34.680904 Å^3
• 极化表面积: 101.53 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.34
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 5