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

• ChemBase编号: 650134
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1NC[C@@H](C1)O)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H22N6O3/c25-14-8-16(20-10-14)18(27)23-5-6-24-13(11-23)7-15(22-24)17(26)21-9-12-3-1-2-4-19-12/h1-4,7,14,16,20,25H,5-6,8-11H2,(H,21,26)/t14-,16+/m1/s1
• InChIKey: HUZAPXPWTNLIAQ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(4R)-4-hydroxy-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: 13.852477
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7690554
• LogD (pH = 7.4): -3.389456
• Log P: -1.6551809
• 摩尔折射率: 107.9589 cm^3
• 极化性: 37.20857 Å^3
• 极化表面积: 112.38 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: 6
• 质子供体: 3
• Log P: -3.2
• LOG S: 0.43
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 4