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

• ChemBase编号: 777713
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(c(ncn1)CCc1n[nH]c(=O)cc1)c1c2c(ccc1)CCC2
• Canonical SMILES: O=c1ccc(n[nH]1)CCc1ncnn1c1cccc2c1CCC2
• InChI: InChI=1S/C17H17N5O/c23-17-10-8-13(20-21-17)7-9-16-18-11-19-22(16)15-6-2-4-12-3-1-5-14(12)15/h2,4,6,8,10-11H,1,3,5,7,9H2,(H,21,23)
• InChIKey: VABHBFKIKLSTBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.254296
• LogD (pH = 7.4): 2.2543035
• Log P: 2.2546058
• 摩尔折射率: 89.6027 cm^3
• 极化性: 33.09587 Å^3
• 极化表面积: 72.17 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4