5-[4-({2-[(4-methoxyphenyl)amino]-1,3-thiazol-5-yl}methyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 319990
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(ncc(s1)CN1CCN(c2cc(=O)[nH]nc2)CC1)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Nc1ncc(s1)CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H22N6O2S/c1-27-16-4-2-14(3-5-16)22-19-20-12-17(28-19)13-24-6-8-25(9-7-24)15-10-18(26)23-21-11-15/h2-5,10-12H,6-9,13H2,1H3,(H,20,22)(H,23,26)
• InChIKey: XWFQMZZOWWBRRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.379524
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.03424652
• LogD (pH = 7.4): 1.4785161
• Log P: 1.7079798
• 摩尔折射率: 109.733 cm^3
• 极化性: 40.85515 Å^3
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.48
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6