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

• ChemBase编号: 333389
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c2n(c3cc(c4n[nH]c(=O)cc4)ccc3C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=c1ccc(n[nH]1)c1ccc(c(c1)n1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C20H19N7O/c1-13-2-3-14(16-4-5-19(28)24-23-16)10-18(13)26-8-7-22-20(26)17-11-15-12-21-6-9-27(15)25-17/h2-5,7-8,10-11,21H,6,9,12H2,1H3,(H,24,28)
• InChIKey: JWDNBXPZQOJXNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.346438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5503618
• LogD (pH = 7.4): 1.2145288
• Log P: 1.781774
• 摩尔折射率: 138.4825 cm^3
• 极化性: 40.820084 Å^3
• 极化表面积: 89.13 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 93.42 Å^2
• 可自由旋转的化学键: 3