5-{4-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 623542
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc2c(c(c1)C)ccc(c2)SC)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)N1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C19H21N5OS/c1-13-9-18(21-17-11-15(26-2)3-4-16(13)17)24-7-5-23(6-8-24)14-10-19(25)22-20-12-14/h3-4,9-12H,5-8H2,1-2H3,(H,22,25)
• InChIKey: IVACIDAJXYWSTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[4-methyl-7-(methylsulfanyl)quinolin-2-yl]piperazin-1-yl}-2H-pyridazin-3-one
• 别名: 5-{4-[4-methyl-7-(methylthio)quinolin-2-yl]piperazin-1-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.379389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7427862
• LogD (pH = 7.4): 3.0055425
• Log P: 3.0106409
• 摩尔折射率: 108.2386 cm^3
• 极化性: 40.82852 Å^3
• 极化表面积: 60.83 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.24
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3