1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 349514
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2n(C3c4c(cc(cc4)OC)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc2c(c1)CCCC2n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C20H23N5O/c1-26-16-5-6-17-14(11-16)3-2-4-19(17)24-9-8-22-20(24)18-12-15-13-21-7-10-25(15)23-18/h5-6,8-9,11-12,19,21H,2-4,7,10,13H2,1H3
• InChIKey: DTSJWMSOFDTATM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40913716
• LogD (pH = 7.4): 2.2113202
• Log P: 2.7793522
• 摩尔折射率: 121.9566 cm^3
• 极化性: 39.056442 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.68
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3