2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole

• ChemBase编号: 497590
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2n(c3c4c(ccc3)CCCC4)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1CCc2c(C1)c(ccc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N5/c1-2-6-16-14(4-1)5-3-7-18(16)23-10-9-21-19(23)17-12-15-13-20-8-11-24(15)22-17/h3,5,7,9-10,12,20H,1-2,4,6,8,11,13H2
• InChIKey: OMMHRFWFGNJUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(5,6,7,8-tetrahydronaphthalen-1-yl)imidazole
• 别名: 2-[1-(5,6,7,8-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0017415
• LogD (pH = 7.4): 2.7670524
• Log P: 3.33397
• 摩尔折射率: 126.2781 cm^3
• 极化性: 37.248116 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.08
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2