5-(azepane-4-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 363259
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nn2c(c1)CN(C(=O)C1CCNCCC1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCN(C2)C(=O)C1CCNCCC1)C
• InChI: InChI=1S/C18H30N6O2/c1-22(2)9-8-20-17(25)16-12-15-13-23(10-11-24(15)21-16)18(26)14-4-3-6-19-7-5-14/h12,14,19H,3-11,13H2,1-2H3,(H,20,25)
• InChIKey: FVDVPVIUIFWQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-4-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(azepane-4-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(azepan-4-ylcarbonyl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.776895
• LogD (pH = 7.4): -4.6411667
• Log P: -0.65516907
• 摩尔折射率: 112.3386 cm^3
• 极化性: 38.583782 Å^3
• 极化表面积: 82.5 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: -1.59
• LOG S: -1.79
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5