6-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 745470
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-22-18(25)8-7-17(21-22)19(26)23-9-10-24-16(13-23)12-15(20-24)11-14-5-3-2-4-6-14/h2-8,12H,9-11,13H2,1H3
• InChIKey: QEDZVDDORPJEEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-2-methylpyridazin-3-one
• 别名: 6-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3930191
• LogD (pH = 7.4): 1.3932979
• Log P: 1.3933015
• 摩尔折射率: 109.4825 cm^3
• 极化性: 36.52062 Å^3
• 极化表面积: 70.8 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: -0.32
• LOG S: -2.78
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3