6-[3-cyclopropyl-1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 676901
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(c(nc(n1)C1CC1)c1n[nH]c(=O)cc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1c1ccc(=O)[nH]n1)C1CC1)C
• InChI: InChI=1S/C17H17N5O/c1-10-3-4-11(2)14(9-10)22-17(13-7-8-15(23)20-19-13)18-16(21-22)12-5-6-12/h3-4,7-9,12H,5-6H2,1-2H3,(H,20,23)
• InChIKey: FYKZMTJYFYLMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopropyl-1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[5-cyclopropyl-2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]-2H-pyridazin-3-one
• 别名: 6-[3-cyclopropyl-1-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.245332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4624786
• LogD (pH = 7.4): 3.4619198
• Log P: 3.462486
• 摩尔折射率: 89.8224 cm^3
• 极化性: 33.09201 Å^3
• 极化表面积: 72.17 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: 1
• Log P: 2.94
• LOG S: -3.95
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3