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

• ChemBase编号: 647238
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1occc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C16H21N5O3/c1-19(2)6-5-17-15(22)13-10-12-11-20(7-8-21(12)18-13)16(23)14-4-3-9-24-14/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,22)
• InChIKey: DKEGEGHPJXFEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1766455
• LogD (pH = 7.4): -1.4280617
• Log P: -0.28889456
• 摩尔折射率: 100.3674 cm^3
• 极化性: 33.04037 Å^3
• 极化表面积: 83.61 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: 1
• Log P: -1.55
• LOG S: -1.6
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5