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

• ChemBase编号: 395063
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc(n1)CCOC)CCc1n[nH]c(=O)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCc1nn(c(n1)CCc1ccc(=O)[nH]n1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-27-11-10-18-21-19(8-6-16-7-9-20(26)23-22-16)25(24-18)17-12-14-4-2-3-5-15(14)13-17/h2-5,7,9,17H,6,8,10-13H2,1H3,(H,23,26)
• InChIKey: LPTSIIXHINAEAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.24722
• LogD (pH = 7.4): 2.247302
• Log P: 2.2476149
• 摩尔折射率: 115.3878 cm^3
• 极化性: 38.493763 Å^3
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.97
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7