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

• ChemBase编号: 600624
• 分子式: C15H13Cl2N5O
• 平均质量: 350.20262
• 单一同位素质量: 349.04971542
• SMILES: c1(n(nc(n1)C)c1c(cc(cc1)Cl)C)Cn1nc(ccc1=O)Cl
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1Cn1nc(Cl)ccc1=O)C
• InChI: InChI=1S/C15H13Cl2N5O/c1-9-7-11(16)3-4-12(9)22-14(18-10(2)19-22)8-21-15(23)6-5-13(17)20-21/h3-7H,8H2,1-2H3
• InChIKey: OTDQQOXTDFCKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4266825
• LogD (pH = 7.4): 3.4268186
• Log P: 3.4268203
• 摩尔折射率: 91.5873 cm^3
• 极化性: 33.98327 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.11
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3