2-methyl-5-{4-[2-(1H-1,2,4-triazol-5-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 791366
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2c(c3ncn[nH]3)cccc2)CC1)C
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H19N7O2/c1-23-16(26)10-13(11-21-23)24-6-8-25(9-7-24)18(27)15-5-3-2-4-14(15)17-19-12-20-22-17/h2-5,10-12H,6-9H2,1H3,(H,19,20,22)
• InChIKey: YFHLLNUSRPMDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.120767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17186335
• LogD (pH = 7.4): 0.09933976
• Log P: 0.17294937
• 摩尔折射率: 113.5067 cm^3
• 极化性: 37.339993 Å^3
• 极化表面积: 97.79 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.64
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3