4-benzyl-3-ethyl-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 409682
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C22H27N5O2/c1-3-19-15-25(10-9-21(28)26(19)13-17-7-5-4-6-8-17)14-18-12-22(29)27-20(23-18)11-16(2)24-27/h4-8,11-12,19,23H,3,9-10,13-15H2,1-2H3
• InChIKey: LFUHJEIPBZDLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one
• 别名: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.655983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38077798
• LogD (pH = 7.4): 1.7844737
• Log P: 1.9482971
• 摩尔折射率: 114.494 cm^3
• 极化性: 42.815277 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.25
• LOG S: -3.99
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5