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

• ChemBase编号: 499291
• 分子式: C11H19N5O
• 平均质量: 237.30146
• 单一同位素质量: 237.15896025
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C11H19N5O/c1-15(2)5-4-13-11(17)10-7-9-8-12-3-6-16(9)14-10/h7,12H,3-6,8H2,1-2H3,(H,13,17)
• InChIKey: PYHOICUFTFVHBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.410212
• LogD (pH = 7.4): -2.1700022
• Log P: -0.81325793
• 摩尔折射率: 77.7401 cm^3
• 极化性: 25.125423 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: -2.18
• LOG S: -0.38
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4