(2S,4S)-4-amino-N,N-diethyl-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 511101
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c2n(nc1)cc[nH]2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnn2c1[nH]cc2)N)CC
• InChI: InChI=1S/C15H22N6O2/c1-3-19(4-2)15(23)12-7-10(16)9-20(12)14(22)11-8-18-21-6-5-17-13(11)21/h5-6,8,10,12,17H,3-4,7,9,16H2,1-2H3/t10-,12-/m0/s1
• InChIKey: MBKUHSPSRKPZSN-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.255276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.584799
• LogD (pH = 7.4): -2.3827324
• Log P: -0.6451588
• 摩尔折射率: 96.0855 cm^3
• 极化性: 32.456985 Å^3
• 极化表面积: 99.73 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: 4
• 质子供体: 2
• Log P: -2.23
• LOG S: -0.92
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4