3-{5-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 841656
• 分子式: C18H27N5O5
• 平均质量: 393.43748
• 单一同位素质量: 393.20121899
• SMILES: C1(N(C(=O)COC)CCN(C1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C18H27N5O5/c1-20-5-7-22(16(24)12-28-2)15(11-20)18(27)21-6-8-23-14(10-21)9-13(19-23)3-4-17(25)26/h9,15H,3-8,10-12H2,1-2H3,(H,25,26)
• InChIKey: KGSOLFPBLHRDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[1-(2-methoxyacetyl)-4-methylpiperazine-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-(5-{[1-(methoxyacetyl)-4-methyl-2-piperazinyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5485983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.379641
• LogD (pH = 7.4): -4.8345428
• Log P: -4.378372
• 摩尔折射率: 111.1176 cm^3
• 极化性: 38.58425 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.15
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 6