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

• ChemBase编号: 758152
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCn1c(=O)cccc1C
• Canonical SMILES: Cc1cccc(=O)n1CCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O/c1-14-4-2-5-17(25)23(14)9-3-8-22-10-7-20-18(22)16-12-15-13-19-6-11-24(15)21-16/h2,4-5,7,10,12,19H,3,6,8-9,11,13H2,1H3
• InChIKey: DVBJYLDNAJRMED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8271768
• LogD (pH = 7.4): -0.0134990495
• Log P: 0.55480295
• 摩尔折射率: 120.3565 cm^3
• 极化性: 37.03626 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.17
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5