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

• ChemBase编号: 480584
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(c2n(c3c4c(nnc(c4)C)ccc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1nnc2c(c1)c(ccc2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H17N7/c1-12-9-14-15(22-21-12)3-2-4-17(14)24-7-6-20-18(24)16-10-13-11-19-5-8-25(13)23-16/h2-4,6-7,9-10,19H,5,8,11H2,1H3
• InChIKey: IPLDJWYMSOWBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)cinnoline
• IUPAC传统名: 3-methyl-5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)cinnoline
• 别名: 3-methyl-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]cinnoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1420883
• LogD (pH = 7.4): 0.62404543
• Log P: 1.1909708
• 摩尔折射率: 127.172 cm^3
• 极化性: 38.265923 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.03
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 2