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

• ChemBase编号: 651575
• 分子式: C17H17N9O
• 平均质量: 363.37658
• 单一同位素质量: 363.15560621
• SMILES: c1(c2n(c3c(n4nnnc4)ccc(c3)OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1ccc(c(c1)n1ccnc1c1cc2n(n1)CCNC2)n1cnnn1
• InChI: InChI=1S/C17H17N9O/c1-27-13-2-3-15(26-11-20-22-23-26)16(9-13)24-6-5-19-17(24)14-8-12-10-18-4-7-25(12)21-14/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3
• InChIKey: MMIYKDZHFZWWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methoxy-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[4-methoxy-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,3,4-tetrazole
• 别名: 2-{1-[5-methoxy-2-(1H-tetrazol-1-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5693659
• LogD (pH = 7.4): 0.19458166
• Log P: 0.761469
• 摩尔折射率: 132.194 cm^3
• 极化性: 38.589256 Å^3
• 极化表面积: 100.5 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.24
• 极化表面积: 100.5 Å^2
• 可自由旋转的化学键: 4