1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 665117
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: CCCc1cc(N2CCN(CC2)Cc2nccn2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H25N7/c1-3-4-15-13-18(25-16(21-15)5-6-20-25)24-11-9-23(10-12-24)14-17-19-7-8-22(17)2/h5-8,13H,3-4,9-12,14H2,1-2H3
• InChIKey: MOYNLRHUWDOBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-5-propylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0137612
• LogD (pH = 7.4): 1.840098
• Log P: 1.8767474
• 摩尔折射率: 109.1161 cm^3
• 极化性: 37.14111 Å^3
• 极化表面积: 54.49 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: 0
• Log P: 1.93
• LOG S: -2.31
• 极化表面积: 54.49 Å^2
• 可自由旋转的化学键: 5