N-[2-(dimethylamino)ethyl]-5-[(2S)-5-oxopyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 794756
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1NC(=O)CC1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H]1CCC(=O)N1)C
• InChI: InChI=1S/C16H24N6O3/c1-20(2)6-5-17-15(24)13-9-11-10-21(7-8-22(11)19-13)16(25)12-3-4-14(23)18-12/h9,12H,3-8,10H2,1-2H3,(H,17,24)(H,18,23)/t12-/m0/s1
• InChIKey: YKCZERNQISLLJW-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-[(2S)-5-oxopyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-[(2S)-5-oxopyrrolidine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(5-oxo-L-prolyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.83189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7573214
• LogD (pH = 7.4): -3.0088565
• Log P: -1.8696396
• 摩尔折射率: 102.7501 cm^3
• 极化性: 34.656948 Å^3
• 极化表面积: 99.57 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: 5
• 质子供体: 2
• Log P: -4.28
• LOG S: 0.46
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5