4-[5-methyl-4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 844773
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)CC(=O)N(CC1C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H17N5O3/c1-12-10-23(14-5-3-13(9-19)4-6-14)17(25)11-22(12)18(26)15-7-8-16(24)21(2)20-15/h3-8,12H,10-11H2,1-2H3
• InChIKey: OPSASSSPDIKFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[5-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{5-methyl-4-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 极化性: 35.113396 Å^3
• 极化表面积: 97.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.276468
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40427962
• LogD (pH = 7.4): 0.4042796
• Log P: 0.40427965
• 摩尔折射率: 94.3938 cm^3

Provided by Chembridge

• 极化表面积: 99.3 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.71