1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 463854
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-12-21-19(26)7-8-24(15)20(27)18-11-17-14-23(9-10-25(17)22-18)13-16-5-3-2-4-6-16/h2-6,11,15H,7-10,12-14H2,1H3,(H,21,26)
• InChIKey: HIIZUIGFEMGAAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-2-methyl-1,4-diazepan-5-one
• 别名: 1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.971237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31232077
• LogD (pH = 7.4): 0.8617451
• Log P: 0.87607425
• 摩尔折射率: 114.4777 cm^3
• 极化性: 39.190063 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3