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

• ChemBase编号: 465391
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n12c(cc(n1)CCC(=O)NC1CC1)CN(CC(N1CCOCC1)(C)C)CC2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H33N5O2/c1-20(2,24-9-11-27-12-10-24)15-23-7-8-25-18(14-23)13-17(22-25)5-6-19(26)21-16-3-4-16/h13,16H,3-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: DWOBXKVLZGXSQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8423046
• LogD (pH = 7.4): -0.10688139
• Log P: 0.4268055
• 摩尔折射率: 116.9781 cm^3
• 极化性: 41.131115 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.8
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7