(2S,4R)-4-amino-N,N-diethyl-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 331176
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)n(nc(c1)C)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cc(nn1CC)C)N)CC
• InChI: InChI=1S/C16H27N5O2/c1-5-19(6-2)15(22)13-9-12(17)10-20(13)16(23)14-8-11(4)18-21(14)7-3/h8,12-13H,5-7,9-10,17H2,1-4H3/t12-,13+/m1/s1
• InChIKey: SDCKOOKPRFVDET-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-ethyl-5-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.392157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6372848
• LogD (pH = 7.4): -2.435092
• Log P: -0.6975394
• 摩尔折射率: 100.5099 cm^3
• 极化性: 33.94826 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: -1.64
• LOG S: -1.45
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5