1-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 847419
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(CSCC)C
• Canonical SMILES: CC(NCCn1[nH]c(=O)ccc1=O)CSCC
• InChI: InChI=1S/C11H19N3O2S/c1-3-17-8-9(2)12-6-7-14-11(16)5-4-10(15)13-14/h4-5,9,12H,3,6-8H2,1-2H3,(H,13,15)
• InChIKey: VIHZFEPAXLXWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{[1-(ethylsulfanyl)propan-2-yl]amino}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-(2-{[2-(ethylthio)-1-methylethyl]amino}ethyl)-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 11.03609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.960323
• LogD (pH = 7.4): -1.539425
• Log P: 0.021557719
• 摩尔折射率: 70.615 cm^3
• 极化性: 27.043987 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.61
• 极化表面积: 66.89 Å^2
• 可自由旋转的化学键: 7