2-methyl-5-[4-(quinoline-8-sulfonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 441252
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C18H19N5O3S/c1-21-17(24)12-15(13-20-21)22-8-10-23(11-9-22)27(25,26)16-6-2-4-14-5-3-7-19-18(14)16/h2-7,12-13H,8-11H2,1H3
• InChIKey: VZQJOPNEXZKPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(quinoline-8-sulfonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(quinoline-8-sulfonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-(quinolin-8-ylsulfonyl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.44355562
• LogD (pH = 7.4): 0.44355986
• Log P: 0.44355989
• 摩尔折射率: 102.5444 cm^3
• 极化性: 40.181793 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.61
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 2