N-[3-(cyclohexylsulfanyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 485556
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: n1c(C(=O)NCCCSC2CCCCC2)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCCCSC1CCCCC1
• InChI: InChI=1S/C15H23N3O2S/c1-18-14(19)9-8-13(17-18)15(20)16-10-5-11-21-12-6-3-2-4-7-12/h8-9,12H,2-7,10-11H2,1H3,(H,16,20)
• InChIKey: AMGFQTXFDFZYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.108654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.903057
• LogD (pH = 7.4): 1.903057
• Log P: 1.903057
• 摩尔折射率: 86.7978 cm^3
• 极化性: 32.878757 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.83
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6