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

• ChemBase编号: 727569
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ncnn2CC)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H21N7O/c1-3-21-13(15-11-17-21)10-19-4-6-20(7-5-19)12-8-14(22)18(2)16-9-12/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: KLSKDNRGECYVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2056822
• LogD (pH = 7.4): -0.6685295
• Log P: -0.6547661
• 摩尔折射率: 97.3676 cm^3
• 极化性: 31.208673 Å^3
• 极化表面积: 69.86 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: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.53
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 4