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

• ChemBase编号: 497175
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2CCN(c3c(n[nH]c(=O)c3)c3ccccc3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-13-11-16(27-22-13)19(26)24-9-7-23(8-10-24)15-12-17(25)20-21-18(15)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3,(H,20,25)
• InChIKey: UOOCMTQWXCCOER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6356018
• LogD (pH = 7.4): 0.63505864
• Log P: 0.6356107
• 摩尔折射率: 101.3004 cm^3
• 极化性: 36.65875 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.92
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3