1-cyclohexyl-4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazine

• ChemBase编号: 449401
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c12n(ncc1CN1CCN(CC1)C1CCCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H29N5/c1-15-12-16(2)24-19(21-15)17(13-20-24)14-22-8-10-23(11-9-22)18-6-4-3-5-7-18/h12-13,18H,3-11,14H2,1-2H3
• InChIKey: AIVDEDUGRAKQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazine
• IUPAC传统名: 1-cyclohexyl-4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazine
• 别名: 3-[(4-cyclohexylpiperazin-1-yl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71052694
• LogD (pH = 7.4): 0.7893181
• Log P: 2.571691
• 摩尔折射率: 109.1218 cm^3
• 极化性: 37.7681 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.29
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3