N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 683904
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: N1=C(C(=O)N(Cc2c(ccs2)C)CCN(C)C)CCC(=O)N1
• Canonical SMILES: CN(CCN(C(=O)C1=NNC(=O)CC1)Cc1sccc1C)C
• InChI: InChI=1S/C15H22N4O2S/c1-11-6-9-22-13(11)10-19(8-7-18(2)3)15(21)12-4-5-14(20)17-16-12/h6,9H,4-5,7-8,10H2,1-3H3,(H,17,20)
• InChIKey: QDMVAKBLEFUGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5067016
• LogD (pH = 7.4): 0.24874893
• Log P: 1.3471245
• 摩尔折射率: 87.3407 cm^3
• 极化性: 33.133263 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.65
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6