2-methyl-6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 373709
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C18H21N3O2S/c1-13-5-3-4-6-16(13)24-14-9-11-21(12-10-14)18(23)15-7-8-17(22)20(2)19-15/h3-8,14H,9-12H2,1-2H3
• InChIKey: QERCEHDHJJXIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2707472
• LogD (pH = 7.4): 2.2707472
• Log P: 2.2707472
• 摩尔折射率: 98.1641 cm^3
• 极化性: 36.842823 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 1.38
• LOG S: -2.88
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3