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

• ChemBase编号: 682310
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)C1(CC1)N)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1(N)CC1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H20N6O2/c18-17(4-5-17)16(25)22-7-8-23-13(11-22)9-14(21-23)15(24)20-10-12-3-1-2-6-19-12/h1-3,6,9H,4-5,7-8,10-11,18H2,(H,20,24)
• InChIKey: MNDBYOSBNZNKKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4622762
• LogD (pH = 7.4): -1.784377
• Log P: -0.86410576
• 摩尔折射率: 101.8311 cm^3
• 极化性: 34.71995 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: -2.54
• LOG S: 0.47
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 4