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

• ChemBase编号: 794035
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](c1ccccc1)N)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H22N6O2/c22-19(15-6-2-1-3-7-15)21(29)26-10-11-27-17(14-26)12-18(25-27)20(28)24-13-16-8-4-5-9-23-16/h1-9,12,19H,10-11,13-14,22H2,(H,24,28)/t19-/m1/s1
• InChIKey: HSUHBGGLOWUSBT-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R)-2-amino-2-phenylacetyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2R)-2-amino-2-phenylacetyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2R)-2-amino-2-phenylacetyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8097311
• LogD (pH = 7.4): -0.118430056
• Log P: 0.37861198
• 摩尔折射率: 118.938 cm^3
• 极化性: 41.322678 Å^3
• 极化表面积: 106.14 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: 1.04
• LOG S: -1.64
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5