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

• ChemBase编号: 680811
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(c2n(c3c(cc(c(c3)C)Cl)OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1cc(Cl)c(cc1n1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C17H18ClN5O/c1-11-7-15(16(24-2)9-13(11)18)22-5-4-20-17(22)14-8-12-10-19-3-6-23(12)21-14/h4-5,7-9,19H,3,6,10H2,1-2H3
• InChIKey: ABASNZDFVIVGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methoxy-5-methylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(4-chloro-2-methoxy-5-methylphenyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(4-chloro-2-methoxy-5-methylphenyl)-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): 0.5111325
• LogD (pH = 7.4): 2.2746336
• Log P: 2.8415108
• 摩尔折射率: 125.1051 cm^3
• 极化性: 36.878323 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: 2.52
• LOG S: -2.85
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3