N-cyclopropyl-3-[5-(2,5-dimethylbenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 851254
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)c1c(ccc(c1)C)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-15(2)19(11-14)21(27)24-9-10-25-18(13-24)12-17(23-25)7-8-20(26)22-16-5-6-16/h3-4,11-12,16H,5-10,13H2,1-2H3,(H,22,26)
• InChIKey: YUFSHNFXXKELCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.171551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0373733
• LogD (pH = 7.4): 2.0374207
• Log P: 2.0374212
• 摩尔折射率: 115.8516 cm^3
• 极化性: 39.41752 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.28
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5