6-[2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 455863
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)nn2c(c1)CN(C(=O)c1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)N1CCn2c(C1)cc(n2)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C20H19N7O2/c1-11-7-15-16(8-12(11)2)22-19(21-15)17-9-13-10-26(5-6-27(13)25-17)20(29)14-3-4-18(28)24-23-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,22)(H,24,28)
• InChIKey: LUEFKCHUMSDRNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.654886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8722337
• LogD (pH = 7.4): 1.9247581
• Log P: 1.927637
• 摩尔折射率: 128.9949 cm^3
• 极化性: 41.431343 Å^3
• 极化表面积: 108.27 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.19
• 极化表面积: 112.56 Å^2
• 可自由旋转的化学键: 2