1-[2-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 677725
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2N(c3ccccc3)CCCC2C)nn2c(c1)CN(C(=O)C)CC2
• Canonical SMILES: CC1CCCN(N1C(=O)c1nn2c(c1)CN(CC2)C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15-7-6-10-24(17-8-4-3-5-9-17)25(15)20(27)19-13-18-14-22(16(2)26)11-12-23(18)21-19/h3-5,8-9,13,15H,6-7,10-12,14H2,1-2H3
• InChIKey: IRELYCPNZXXMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(6-methyl-2-phenyl-1,2-diazinane-1-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-acetyl-2-[(6-methyl-2-phenyltetrahydropyridazin-1(2H)-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7493881
• LogD (pH = 7.4): 1.7495297
• Log P: 1.7495316
• 摩尔折射率: 124.7326 cm^3
• 极化性: 38.886715 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2