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

• ChemBase编号: 840787
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n12c(cc(n1)CCC(=O)N1CCOCC1)CN(Cc1n(ccn1)C)CC2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C18H26N6O2/c1-21-5-4-19-17(21)14-22-6-7-24-16(13-22)12-15(20-24)2-3-18(25)23-8-10-26-11-9-23/h4-5,12H,2-3,6-11,13-14H2,1H3
• InChIKey: JKVQXOKGMXWHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-[(1-methylimidazol-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 5-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-(4-morpholinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6391097
• LogD (pH = 7.4): -0.67843133
• Log P: -0.6280336
• 摩尔折射率: 109.3786 cm^3
• 极化性: 37.476204 Å^3
• 极化表面积: 68.42 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: 0
• Log P: -0.52
• LOG S: -2.68
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 5