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

• ChemBase编号: 503923
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(Sc2c(NC(=O)C3OCCNC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(C1OCCNC1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N4O2S/c1-10-15(11(2)20-19-10)23-14-6-4-3-5-12(14)18-16(21)13-9-17-7-8-22-13/h3-6,13,17H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KITDCZUGTGCSJK-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}morpholine-2-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}morpholine-2-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.925892
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.65770215
• LogD (pH = 7.4): 1.039883
• Log P: 1.5367275
• 摩尔折射率: 93.9878 cm^3
• 极化性: 35.20198 Å^3
• 极化表面积: 79.04 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: 3
• Log P: 1.43
• LOG S: -2.85
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4