6-chloro-2-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 342622
• 分子式: C16H21ClN6O3
• 平均质量: 380.82934
• 单一同位素质量: 380.13636624
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)Cn2nc(ccc2=O)Cl)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C16H21ClN6O3/c1-3-22-15(19-20(2)16(22)26)11-5-4-8-21(9-11)14(25)10-23-13(24)7-6-12(17)18-23/h6-7,11H,3-5,8-10H2,1-2H3
• InChIKey: CYGPBZSMIATUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{2-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 6-chloro-2-{2-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.607034
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17770755
• LogD (pH = 7.4): 0.17770755
• Log P: 0.17770755
• 摩尔折射率: 96.6335 cm^3
• 极化性: 36.010178 Å^3
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.51
• LOG S: -2.0
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 4