N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 567439
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: N1=C(C(=O)NCCc2nc(c(s2)C)C)CCC(=O)N1C
• Canonical SMILES: CN1N=C(CCC1=O)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-9(2)20-11(15-8)6-7-14-13(19)10-4-5-12(18)17(3)16-10/h4-7H2,1-3H3,(H,14,19)
• InChIKey: KRTAPQAFDIMMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 极化性: 28.859613 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.697908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6472107
• LogD (pH = 7.4): 0.6483654
• Log P: 0.64838016
• 摩尔折射率: 76.2731 cm^3

Provided by Chembridge

• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -4.69