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

• ChemBase编号: 376022
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(n(nc(n1)C1CC1)c1c(OC)cccc1)Cn1nc(ccc1=O)Cl
• Canonical SMILES: COc1ccccc1n1nc(nc1Cn1nc(Cl)ccc1=O)C1CC1
• InChI: InChI=1S/C17H16ClN5O2/c1-25-13-5-3-2-4-12(13)23-15(19-17(21-23)11-6-7-11)10-22-16(24)9-8-14(18)20-22/h2-5,8-9,11H,6-7,10H2,1H3
• InChIKey: BEDVFIGFTSRYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-chloro-2-{[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
• 别名: 6-chloro-2-{[3-cyclopropyl-1-(2-methoxyphenyl)-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): 2.8818483
• LogD (pH = 7.4): 2.8819373
• Log P: 2.8819382
• 摩尔折射率: 95.6037 cm^3
• 极化性: 35.816322 Å^3
• 极化表面积: 72.61 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.55
• 极化表面积: 74.83 Å^2
• 可自由旋转的化学键: 5