6-chloro-2-{[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 574671
• 分子式: C19H15ClN6O
• 平均质量: 378.815
• 单一同位素质量: 378.09958681
• SMILES: c1(n(nc(n1)c1ccccc1)c1cc(ncc1)C)Cn1nc(ccc1=O)Cl
• Canonical SMILES: Clc1ccc(=O)n(n1)Cc1nc(nn1c1ccnc(c1)C)c1ccccc1
• InChI: InChI=1S/C19H15ClN6O/c1-13-11-15(9-10-21-13)26-17(12-25-18(27)8-7-16(20)23-25)22-19(24-26)14-5-3-2-4-6-14/h2-11H,12H2,1H3
• InChIKey: VSINTFLRWFUAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{[2-(2-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 6-chloro-2-{[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6890843
• LogD (pH = 7.4): 2.511555
• Log P: 3.1731255
• 摩尔折射率: 114.9626 cm^3
• 极化性: 39.675213 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.07
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4