1-methyl-4-{5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine

• ChemBase编号: 471606
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nn2c(c1)CN(Cc1oc(cc1)CCC)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-4-17-5-6-18(27-17)15-23-9-12-25-16(14-23)13-19(21-25)20(26)24-10-7-22(2)8-11-24/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: SZCNHLVWYIGYGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{5-[(5-propylfuran-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{5-[(5-propylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine
• 别名: 2-[(4-methylpiperazin-1-yl)carbonyl]-5-[(5-propyl-2-furyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1504682
• LogD (pH = 7.4): 1.4980698
• Log P: 1.5733132
• 摩尔折射率: 117.2407 cm^3
• 极化性: 39.97865 Å^3
• 极化表面积: 57.75 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: 2.33
• LOG S: -3.9
• 极化表面积: 57.75 Å^2
• 可自由旋转的化学键: 5