2-methyl-5-{4-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 774728
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H24N6O2/c1-12-13(2)19-23(14(12)3)11-17(25)22-7-5-21(6-8-22)15-9-16(24)20(4)18-10-15/h9-10H,5-8,11H2,1-4H3
• InChIKey: ICHDGVHIJSHDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3791206
• LogD (pH = 7.4): -0.3769003
• Log P: -0.37687188
• 摩尔折射率: 108.0578 cm^3
• 极化性: 35.31124 Å^3
• 极化表面积: 74.04 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: 0
• Log P: -0.77
• LOG S: -2.36
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 3