3-butyl-1-methyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-one

• ChemBase编号: 628922
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12c(cnn1cc(cn2)CN1C(C(=O)N(CC1)C)CCCC)c1ccccc1
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-3-4-10-20-22(28)25(2)11-12-26(20)15-17-13-23-21-19(14-24-27(21)16-17)18-8-6-5-7-9-18/h5-9,13-14,16,20H,3-4,10-12,15H2,1-2H3
• InChIKey: GOBMCJCMGOYOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2290454
• LogD (pH = 7.4): 3.1285808
• Log P: 3.1688867
• 摩尔折射率: 121.4036 cm^3
• 极化性: 43.77766 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.67
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6