N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide

• ChemBase编号: 381927
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)N1CCSCC1
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1NC(=O)N1CCSCC1)C
• InChI: InChI=1S/C16H20N4OS/c1-12-3-5-14(6-4-12)20-15(11-13(2)18-20)17-16(21)19-7-9-22-10-8-19/h3-6,11H,7-10H2,1-2H3,(H,17,21)
• InChIKey: HLEUBFRUCVHVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]thiomorpholine-4-carboxamide
• 别名: N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.918556
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.505594
• LogD (pH = 7.4): 2.5058186
• Log P: 2.5058227
• 摩尔折射率: 91.9989 cm^3
• 极化性: 34.801876 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2