N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide

• ChemBase编号: 704460
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Nc1n(ncc1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C18H24N4OS/c1-18(2,3)22-16(20-17(23)21-9-11-24-12-10-21)15(13-19-22)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,20,23)
• InChIKey: HACDIBYLGXSHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2-tert-butyl-4-phenylpyrazol-3-yl)thiomorpholine-4-carboxamide
• 别名: N-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.012222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.904232
• LogD (pH = 7.4): 2.9042563
• Log P: 2.9042575
• 摩尔折射率: 111.8497 cm^3
• 极化性: 39.25496 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3