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

• ChemBase编号: 716762
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(c2n(c3cc(Cn4ncnc4)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: c1cc(Cn2cncn2)cc(c1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18N8/c1-2-14(11-24-13-20-12-22-24)8-15(3-1)25-6-5-21-18(25)17-9-16-10-19-4-7-26(16)23-17/h1-3,5-6,8-9,12-13,19H,4,7,10-11H2
• InChIKey: IAPHUMSUJGWIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]methyl}-1,2,4-triazole
• 别名: 2-{1-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-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): -0.9851426
• LogD (pH = 7.4): 0.7806042
• Log P: 1.3475295
• 摩尔折射率: 141.486 cm^3
• 极化性: 38.0165 Å^3
• 极化表面积: 78.38 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: 0.21
• LOG S: -2.21
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4