4-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 716540
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)N3CCN(CC3)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H25N7O3/c1-22-4-6-23(7-5-22)16(26)3-2-13-10-14-12-24(8-9-25(14)21-13)17(27)15-11-19-18(28)20-15/h10-11H,2-9,12H2,1H3,(H2,19,20,28)
• InChIKey: DACXCTJNCNLZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2,3-dihydro-1H-imidazol-2-one
• IUPAC传统名: 4-{2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1,3-dihydroimidazol-2-one
• 别名: 4-{[2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.1257305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3203065
• LogD (pH = 7.4): -1.9255186
• Log P: -1.7552677
• 摩尔折射率: 113.8405 cm^3
• 极化性: 38.70675 Å^3
• 极化表面积: 102.81 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: 5
• 质子供体: 2
• Log P: -0.78
• LOG S: -2.67
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 4