N-(pyridin-2-ylmethyl)-5-[(2S)-pyrrolidine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 783069
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1NCCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)[C@@H]1CCCN1
• InChI: InChI=1S/C18H22N6O2/c25-17(21-11-13-4-1-2-6-19-13)16-10-14-12-23(8-9-24(14)22-16)18(26)15-5-3-7-20-15/h1-2,4,6,10,15,20H,3,5,7-9,11-12H2,(H,21,25)/t15-/m0/s1
• InChIKey: XKFPTXXUPJIEDS-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7323806
• LogD (pH = 7.4): -2.8655105
• Log P: -0.50748324
• 摩尔折射率: 106.641 cm^3
• 极化性: 36.55392 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.93
• LOG S: -0.15
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4