2-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 708125
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cn2nc(c(cc2=O)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H21N5O2S/c1-13-11-17(25)24(21-14(13)2)12-18(26)22-7-9-23(10-8-22)19-20-15-5-3-4-6-16(15)27-19/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: YIADEFROKIUQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590573
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0029848
• LogD (pH = 7.4): 2.0034318
• Log P: 2.0034375
• 摩尔折射率: 104.484 cm^3
• 极化性: 40.304314 Å^3
• 极化表面积: 69.11 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: 0.76
• LOG S: -2.65
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3