N-[2-(dimethylamino)ethyl]-6-oxo-N-(thiophen-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 673431
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: N1=C(C(=O)N(Cc2cscc2)CCN(C)C)CCC(=O)N1
• Canonical SMILES: CN(CCN(C(=O)C1=NNC(=O)CC1)Cc1cscc1)C
• InChI: InChI=1S/C14H20N4O2S/c1-17(2)6-7-18(9-11-5-8-21-10-11)14(20)12-3-4-13(19)16-15-12/h5,8,10H,3-4,6-7,9H2,1-2H3,(H,16,19)
• InChIKey: BFIRGKIESOTDSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.642489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1525798
• LogD (pH = 7.4): -0.39713264
• Log P: 0.70126367
• 摩尔折射率: 82.5154 cm^3
• 极化性: 31.378916 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: 2.01
• LOG S: -3.17
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6