N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 730663
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1sccc1C
• InChI: InChI=1S/C13H15N3O2S/c1-9-6-7-19-11(9)8-15(2)13(18)10-4-5-12(17)16(3)14-10/h4-7H,8H2,1-3H3
• InChIKey: MVCBVDIOCZHGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-6-oxopyridazine-3-carboxamide
• 别名: N,1-dimethyl-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.677558
• LogD (pH = 7.4): 1.677558
• Log P: 1.677558
• 摩尔折射率: 75.2883 cm^3
• 极化性: 27.692312 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 0.23
• LOG S: -2.98
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3