N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}pyridazine-3-carboxamide

• ChemBase编号: 747482
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: c1(Sc2c(NC(=O)c3nnccc3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccnn1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H15N5OS/c1-10-15(11(2)20-19-10)23-14-8-4-3-6-12(14)18-16(22)13-7-5-9-17-21-13/h3-9H,1-2H3,(H,18,22)(H,19,20)
• InChIKey: CWORQYJHMLIIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}pyridazine-3-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}pyridazine-3-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.120242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0761359
• LogD (pH = 7.4): 2.077309
• Log P: 2.0774035
• 摩尔折射率: 95.0386 cm^3
• 极化性: 34.13786 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.86
• LOG S: -3.16
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4