N-(2-methoxyethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 436429
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N1=C(C(=O)N(Cc2sccc2)CCOC)CCC(=O)N1C
• Canonical SMILES: COCCN(C(=O)C1=NN(C(=O)CC1)C)Cc1cccs1
• InChI: InChI=1S/C14H19N3O3S/c1-16-13(18)6-5-12(15-16)14(19)17(7-8-20-2)10-11-4-3-9-21-11/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: RTHBDSRQJNFGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)-4,5-dihydropyridazine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-6-oxo-N-(2-thienylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99175906
• LogD (pH = 7.4): 0.9917591
• Log P: 0.9917591
• 摩尔折射率: 80.2206 cm^3
• 极化性: 30.583513 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.19
• LOG S: -3.33
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6