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

• ChemBase编号: 601662
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n12c(cc(n1)CNC(=O)CC1NCCOC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CC1COCCN1)C
• InChI: InChI=1S/C17H29N5O2/c1-13(2)10-21-4-5-22-16(11-21)7-14(20-22)9-19-17(23)8-15-12-24-6-3-18-15/h7,13,15,18H,3-6,8-12H2,1-2H3,(H,19,23)
• InChIKey: CQLYPWLEMJAKRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.84856
• LogD (pH = 7.4): -1.3636984
• Log P: -0.05190117
• 摩尔折射率: 104.1302 cm^3
• 极化性: 36.337894 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.74
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6