6-[1-cyclohexyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 471514
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nc(nn1C1CCCCC1)c1occc1)c1nn(c(=O)cc1)C
• Canonical SMILES: Cn1nc(ccc1=O)c1nc(nn1C1CCCCC1)c1ccco1
• InChI: InChI=1S/C17H19N5O2/c1-21-15(23)10-9-13(19-21)17-18-16(14-8-5-11-24-14)20-22(17)12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3
• InChIKey: GOLRORWNRRMBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-cyclohexyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-methylpyridazin-3-one
• 别名: 6-[1-cyclohexyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9271233
• LogD (pH = 7.4): 2.9271233
• Log P: 2.9271233
• 摩尔折射率: 111.971 cm^3
• 极化性: 33.84034 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.24
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 3