2-{[2-(azepan-1-yl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 465212
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c12n(nc(c1)CNC(=O)C(N1CCCCCC1)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(N1CCCCCC1)C)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-15(23-8-6-4-5-7-9-23)18(26)20-13-16-12-17-14-24(19(27)22(2)3)10-11-25(17)21-16/h12,15H,4-11,13-14H2,1-3H3,(H,20,26)
• InChIKey: ZUOULXICOARGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(azepan-1-yl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(azepan-1-yl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2-azepan-1-ylpropanoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.5
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.4462905
• LogD (pH = 7.4): -0.67231154
• Log P: 0.2129642
• 摩尔折射率: 116.2148 cm^3
• 极化性: 40.238255 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.730054
• 质子受体: 4