2-methyl-5-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 748912
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ncsc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1cscn1
• InChI: InChI=1S/C13H17N5OS/c1-16-13(19)6-12(7-15-16)18-4-2-17(3-5-18)8-11-9-20-10-14-11/h6-7,9-10H,2-5,8H2,1H3
• InChIKey: DYJJDRPYOFEXRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87382597
• LogD (pH = 7.4): -0.11308132
• Log P: -0.08581622
• 摩尔折射率: 79.9007 cm^3
• 极化性: 29.45831 Å^3
• 极化表面积: 52.04 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: -0.65
• LOG S: -2.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3