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

• ChemBase编号: 733142
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C19H25N5O/c1-14-3-2-4-17(20-14)12-23-9-10-24-18(13-23)11-16(22-24)7-8-19(25)21-15-5-6-15/h2-4,11,15H,5-10,12-13H2,1H3,(H,21,25)
• InChIKey: PQXZOESFXFPZAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.345827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49248654
• LogD (pH = 7.4): 0.5850584
• Log P: 0.64915246
• 摩尔折射率: 107.3525 cm^3
• 极化性: 37.202362 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.17
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6