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

• ChemBase编号: 350236
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC1c2c(OC(C1)(C)C)ccc(c2)C
• Canonical SMILES: O=C(NC1CC(C)(C)Oc2c1cc(C)cc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H28N4O2/c1-14-4-6-19-17(10-14)18(12-21(2,3)27-19)23-20(26)7-5-15-11-16-13-22-8-9-25(16)24-15/h4,6,10-11,18,22H,5,7-9,12-13H2,1-3H3,(H,23,26)
• InChIKey: JASVBTAZJALBJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)propanamide
• 别名: 3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.29606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3058592
• LogD (pH = 7.4): 1.3679609
• Log P: 1.8064741
• 摩尔折射率: 116.0622 cm^3
• 极化性: 40.615505 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4