N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 703275
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)CCc2nn3c(c2)CNCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H22N6O3/c1-23-12-18(27)25(19(23)28)15-4-2-3-13(9-15)21-17(26)6-5-14-10-16-11-20-7-8-24(16)22-14/h2-4,9-10,20H,5-8,11-12H2,1H3,(H,21,26)
• InChIKey: WALZVQWSQDZOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-[3-(3-methyl-2,5-dioxo-1-imidazolidinyl)phenyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.921187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.332023
• LogD (pH = 7.4): -0.65820426
• Log P: -0.21969001
• 摩尔折射率: 114.4391 cm^3
• 极化性: 38.77813 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -2.06
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5