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

• ChemBase编号: 599906
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(nc(nn1Cc1c(C)cccc1)C1CCCC1)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: Cc1nn(Cc2nc(nn2Cc2ccccc2C)C2CCCC2)c(=O)cc1C
• InChI: InChI=1S/C22H27N5O/c1-15-8-4-5-11-19(15)13-26-20(23-22(25-26)18-9-6-7-10-18)14-27-21(28)12-16(2)17(3)24-27/h4-5,8,11-12,18H,6-7,9-10,13-14H2,1-3H3
• InChIKey: QCPNVSQYHJOGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-cyclopentyl-1-[(2-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-({5-cyclopentyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl}methyl)-5,6-dimethylpyridazin-3-one
• 别名: 2-{[3-cyclopentyl-1-(2-methylbenzyl)-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): 4.2879972
• LogD (pH = 7.4): 4.2882056
• Log P: 4.2882085
• 摩尔折射率: 122.5877 cm^3
• 极化性: 41.62499 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: 2.94
• LOG S: -4.46
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5