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

• ChemBase编号: 498712
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1cn(nc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)C)N)CC
• InChI: InChI=1S/C14H25N5O/c1-4-18(5-2)14(20)13-6-12(15)10-19(13)9-11-7-16-17(3)8-11/h7-8,12-13H,4-6,9-10,15H2,1-3H3/t12-,13-/m0/s1
• InChIKey: SCKLOBLSBWSHSF-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.535942
• LogD (pH = 7.4): -2.4024312
• Log P: -0.46231428
• 摩尔折射率: 90.9632 cm^3
• 极化性: 30.843512 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 0.14
• LOG S: -2.66
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 5