4-(2-phenylethyl)-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazole

• ChemBase编号: 589125
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(cnn2)CCc2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)CCn1cnnc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H22N8/c1-2-4-16(5-3-1)6-9-27-15-23-24-19(27)14-26-10-8-22-20(26)18-12-17-13-21-7-11-28(17)25-18/h1-5,8,10,12,15,21H,6-7,9,11,13-14H2
• InChIKey: TXJBMLOGWMDWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-phenylethyl)-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-phenylethyl)-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2,4-triazole
• 别名: 2-(1-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-imidazol-2-yl)-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): -1.1922891
• LogD (pH = 7.4): 0.6112164
• Log P: 1.1792858
• 摩尔折射率: 130.0739 cm^3
• 极化性: 40.875824 Å^3
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.15
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 6