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

• ChemBase编号: 757410
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnn2c1n(C)cc2)N)CC
• InChI: InChI=1S/C16H24N6O2/c1-4-20(5-2)16(24)13-8-11(17)10-21(13)15(23)12-9-18-22-7-6-19(3)14(12)22/h6-7,9,11,13H,4-5,8,10,17H2,1-3H3/t11-,13-/m0/s1
• InChIKey: MJSWULLMQHFMGO-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.393867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3611228
• LogD (pH = 7.4): -2.1590562
• Log P: -0.42148277
• 摩尔折射率: 100.9822 cm^3
• 极化性: 34.211536 Å^3
• 极化表面积: 88.87 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: 1
• Log P: -1.83
• LOG S: -1.36
• 极化表面积: 88.87 Å^2
• 可自由旋转的化学键: 4