2-{[3-(diethylamino)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 467320
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c12n(nc(c1)CNC(=O)CCN(CC)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN(CCC(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)CC
• InChI: InChI=1S/C17H30N6O2/c1-5-21(6-2)8-7-16(24)18-12-14-11-15-13-22(17(25)20(3)4)9-10-23(15)19-14/h11H,5-10,12-13H2,1-4H3,(H,18,24)
• InChIKey: PMRYFMMEKXCVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diethylamino)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[3-(diethylamino)propanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(N,N-diethyl-beta-alanyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.500616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1228127
• LogD (pH = 7.4): -2.9786022
• Log P: -0.7001062
• 摩尔折射率: 109.1745 cm^3
• 极化性: 37.286728 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.61
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 7