(2S,4R)-4-amino-N,N-diethyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 466074
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnn(c1)C(C)C)N)CC
• InChI: InChI=1S/C16H27N5O2/c1-5-19(6-2)16(23)14-7-13(17)10-20(14)15(22)12-8-18-21(9-12)11(3)4/h8-9,11,13-14H,5-7,10,17H2,1-4H3/t13-,14+/m1/s1
• InChIKey: IHVYDLFUWAGBMG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(1-isopropylpyrazole-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.393911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2719877
• LogD (pH = 7.4): -2.0699096
• Log P: -0.33233565
• 摩尔折射率: 100.4597 cm^3
• 极化性: 34.02456 Å^3
• 极化表面积: 84.46 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: -1.13
• LOG S: -1.89
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5