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

• ChemBase编号: 316973
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(cc(n1)CNC(=O)C1Cc3c(OC1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)12-24-7-8-25-19(13-24)10-18(23-25)11-22-21(26)17-9-16-5-3-4-6-20(16)27-14-17/h3-6,10,15,17H,7-9,11-14H2,1-2H3,(H,22,26)
• InChIKey: JPQQBQUHNGLXEZ-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}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24432692
• LogD (pH = 7.4): 1.523968
• Log P: 2.2633984
• 摩尔折射率: 116.4258 cm^3
• 极化性: 40.694324 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5