N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 350643
• 分子式: C15H16ClN3O3S
• 平均质量: 353.82384
• 单一同位素质量: 353.06009007
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1ccc(=O)[nH]n1)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O3S/c16-11-1-3-12(4-2-11)23-10-8-19(7-9-20)15(22)13-5-6-14(21)18-17-13/h1-6,20H,7-10H2,(H,18,21)
• InChIKey: FLISKGBCUYPZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-{2-[(4-chlorophenyl)thio]ethyl}-N-(2-hydroxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.696409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3872768
• LogD (pH = 7.4): 1.3853624
• Log P: 1.3873013
• 摩尔折射率: 91.9961 cm^3
• 极化性: 34.67627 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.76
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 7