5-{4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 736398
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCc2nc3c(s2)cccc3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H21N5O2S/c1-22-19(26)12-14(13-20-22)23-8-10-24(11-9-23)18(25)7-6-17-21-15-4-2-3-5-16(15)27-17/h2-5,12-13H,6-11H2,1H3
• InChIKey: GNRSBGNJRSBGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9609808
• LogD (pH = 7.4): 0.96108395
• Log P: 0.96108526
• 摩尔折射率: 104.6921 cm^3
• 极化性: 40.313206 Å^3
• 极化表面积: 69.11 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: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -3.16
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4