1-methyl-4-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}imidazolidin-2-one

• ChemBase编号: 596811
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CCC(=O)N1CCCC1)C1NC(=O)N(C1)C
• InChI: InChI=1S/C18H26N6O3/c1-21-12-15(19-18(21)27)17(26)23-8-9-24-14(11-23)10-13(20-24)4-5-16(25)22-6-2-3-7-22/h10,15H,2-9,11-12H2,1H3,(H,19,27)
• InChIKey: LCTIDILBQPYXTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}imidazolidin-2-one
• IUPAC传统名: 1-methyl-4-{2-[3-oxo-3-(pyrrolidin-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}imidazolidin-2-one
• 别名: 1-methyl-4-{[2-[3-oxo-3-(1-pyrrolidinyl)propyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.210956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6307802
• LogD (pH = 7.4): -1.6307335
• Log P: -1.6307323
• 摩尔折射率: 109.3751 cm^3
• 极化性: 37.425926 Å^3
• 极化表面积: 90.78 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: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4