5-{4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 650204
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C17H18N6O2S/c1-11-2-3-15(26-11)13-9-14(20-19-13)17(25)23-6-4-22(5-7-23)12-8-16(24)21-18-10-12/h2-3,8-10H,4-7H2,1H3,(H,19,20)(H,21,24)
• InChIKey: VTXVYHAAJDJVGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.946586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9869514
• LogD (pH = 7.4): 0.9752737
• Log P: 0.98710835
• 摩尔折射率: 100.9222 cm^3
• 极化性: 37.5001 Å^3
• 极化表面积: 93.69 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: 2
• Log P: 0.03
• LOG S: -3.24
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3