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

• ChemBase编号: 486481
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C2)C(=O)COc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-19(21-15-6-7-15)9-8-16-12-17-13-23(10-11-24(17)22-16)20(26)14-27-18-4-2-1-3-5-18/h1-5,12,15H,6-11,13-14H2,(H,21,25)
• InChIKey: MRXMRBIMIKVZQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.163265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67325974
• LogD (pH = 7.4): 0.673307
• Log P: 0.67330766
• 摩尔折射率: 111.0608 cm^3
• 极化性: 38.640022 Å^3
• 极化表面积: 76.46 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: -0.13
• LOG S: -3.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7