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

• ChemBase编号: 818952
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C(N)(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H22N6O2/c1-17(2,18)16(25)22-7-8-23-13(11-22)9-14(21-23)15(24)20-10-12-5-3-4-6-19-12/h3-6,9H,7-8,10-11,18H2,1-2H3,(H,20,24)
• InChIKey: MYDIPOJPQWBDFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3546221
• LogD (pH = 7.4): -1.8092306
• Log P: -0.5562873
• 摩尔折射率: 103.7873 cm^3
• 极化性: 35.438206 Å^3
• 极化表面积: 106.14 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: -1.69
• LOG S: -0.26
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4