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

• ChemBase编号: 848806
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12n(nc(c1)C)CCN(C(=O)CC1N(Cc3nc[nH]c3)CCOC1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C)CC1COCCN1Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N6O2/c1-13-6-15-10-22(2-3-23(15)20-13)17(24)7-16-11-25-5-4-21(16)9-14-8-18-12-19-14/h6,8,12,16H,2-5,7,9-11H2,1H3,(H,18,19)
• InChIKey: SQUJXEICYYJHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7308197
• LogD (pH = 7.4): -0.9321303
• Log P: -0.89350384
• 摩尔折射率: 104.1936 cm^3
• 极化性: 35.720882 Å^3
• 极化表面积: 79.28 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: 1
• Log P: -1.45
• LOG S: -1.78
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 4