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

• ChemBase编号: 328204
• 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(C(=O)c1c(c(ccc1)C)O)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H24N4O3/c1-13-3-2-4-17(19(13)26)20(27)23-9-10-24-16(12-23)11-15(22-24)7-8-18(25)21-14-5-6-14/h2-4,11,14,26H,5-10,12H2,1H3,(H,21,25)
• InChIKey: MHXOOLPMOQSRKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.545887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8699987
• LogD (pH = 7.4): 1.8406646
• Log P: 1.8704345
• 摩尔折射率: 112.7913 cm^3
• 极化性: 38.283585 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.33
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5