2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 650160
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(n1)CC(C)C)C1Cc2c(C1)cccc2)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nc(C)c(cc1=O)C)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N5O/c1-14(2)9-20-23-21(13-26-22(28)10-15(3)16(4)24-26)27(25-20)19-11-17-7-5-6-8-18(17)12-19/h5-8,10,14,19H,9,11-13H2,1-4H3
• InChIKey: JMSLOTKVCOZQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(2,3-dihydro-1H-inden-2-yl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9765089
• LogD (pH = 7.4): 3.97676
• Log P: 3.976763
• 摩尔折射率: 122.4566 cm^3
• 极化性: 41.546318 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.4
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5