N-[2-(dimethylamino)ethyl]-3-{5-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 467868
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n12c(cc(n1)CCC(=O)NCCN(C)C)CN(CC2)CC
• Canonical SMILES: CCN1CCn2c(C1)cc(n2)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C15H27N5O/c1-4-19-9-10-20-14(12-19)11-13(17-20)5-6-15(21)16-7-8-18(2)3/h11H,4-10,12H2,1-3H3,(H,16,21)
• InChIKey: QYXTUVOSMVQPRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-{5-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-{5-ethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(5-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.655315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.7337294
• LogD (pH = 7.4): -2.2118926
• Log P: -0.16060233
• 摩尔折射率: 96.384 cm^3
• 极化性: 32.68233 Å^3
• 极化表面积: 53.4 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: -0.72
• LOG S: -2.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7