N-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 445489
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1ccc(=O)[nH]n1)C
• InChI: InChI=1S/C14H15N3O2/c1-10-3-5-11(6-4-10)9-17(2)14(19)12-7-8-13(18)16-15-12/h3-8H,9H2,1-2H3,(H,16,18)
• InChIKey: CBQNGNMNKWHPCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-methyl-N-(4-methylbenzyl)-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.6964245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.540976
• LogD (pH = 7.4): 1.5390617
• Log P: 1.5410006
• 摩尔折射率: 73.5017 cm^3
• 极化性: 27.16092 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.98
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3