N-{2-[(4-chlorophenyl)sulfanyl]ethyl}-N-(2-hydroxyethyl)pyridazine-3-carboxamide

• ChemBase编号: 555353
• 分子式: C15H16ClN3O2S
• 平均质量: 337.82444
• 单一同位素质量: 337.06517545
• SMILES: C(=O)(c1nnccc1)N(CCSc1ccc(Cl)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccnn1)CCSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H16ClN3O2S/c16-12-3-5-13(6-4-12)22-11-9-19(8-10-20)15(21)14-2-1-7-17-18-14/h1-7,20H,8-11H2
• InChIKey: AEGCHRAYSRTGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5438398
• LogD (pH = 7.4): 1.5438414
• Log P: 1.5438415
• 摩尔折射率: 90.4124 cm^3
• 极化性: 33.910305 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7