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

• ChemBase编号: 668465
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c2n(c3cc(n4cnnc4)ccc3OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1nn2c(c1)CNCC2)n1cnnc1
• InChI: InChI=1S/C18H18N8O/c1-27-17-3-2-13(24-11-21-22-12-24)9-16(17)25-6-5-20-18(25)15-8-14-10-19-4-7-26(14)23-15/h2-3,5-6,8-9,11-12,19H,4,7,10H2,1H3
• InChIKey: ZMFQKLXJQMIKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[4-methoxy-3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,4-triazole
• 别名: 2-{1-[2-methoxy-5-(4H-1,2,4-triazol-4-yl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8037145
• LogD (pH = 7.4): -0.040120494
• Log P: 0.52675754
• 摩尔折射率: 143.4237 cm^3
• 极化性: 39.461006 Å^3
• 极化表面积: 87.61 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.44
• 极化表面积: 87.61 Å^2
• 可自由旋转的化学键: 4