2-(6-methoxynaphthalen-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}morpholine

• ChemBase编号: 822933
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1n2c(cc1CN1CC(c3cc4c(cc(cc4)OC)cc3)OCC1)CNCC2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H26N4O2/c1-27-21-5-4-16-10-18(3-2-17(16)11-21)22-15-25(8-9-28-22)14-19-12-20-13-23-6-7-26(20)24-19/h2-5,10-12,22-23H,6-9,13-15H2,1H3
• InChIKey: LNLVOKGIPTWDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}morpholine
• 别名: 2-{[2-(6-methoxy-2-naphthyl)-4-morpholinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48223493
• LogD (pH = 7.4): 1.6886497
• Log P: 2.1283448
• 摩尔折射率: 120.4091 cm^3
• 极化性: 43.69589 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.15
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4