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

• ChemBase编号: 505772
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(nn(c1CCc1n[nH]c(=O)cc1)CCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cc1nn(c(n1)CCc1ccc(=O)[nH]n1)CCc1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)14-18-21-19(10-8-17-9-11-20(26)23-22-17)25(24-18)13-12-16-6-4-3-5-7-16/h3-7,9,11,15H,8,10,12-14H2,1-2H3,(H,23,26)
• InChIKey: CZTWLCDZRAXUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5704522
• LogD (pH = 7.4): 3.5706325
• Log P: 3.5709465
• 摩尔折射率: 115.0317 cm^3
• 极化性: 38.59486 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8