5-[4-(4-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 700165
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2CCN(c3c(n[nH]c(=O)c3)c3ccccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-13-17(21-12-20-13)19(27)25-9-7-24(8-10-25)15-11-16(26)22-23-18(15)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,20,21)(H,22,26)
• InChIKey: YFQYDAAPQOPPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(5-methyl-3H-imidazole-4-carbonyl)piperazin-1-yl]-6-phenyl-2H-pyridazin-3-one
• 别名: 5-{4-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperazin-1-yl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• 极化性: 37.464245 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.160048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.021577049
• LogD (pH = 7.4): 0.1499383
• Log P: 0.15259527
• 摩尔折射率: 102.8132 cm^3

Provided by Chembridge

• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.37