2,4-dimethyl-N-{1-[4-(thiomorpholine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 508343
• 分子式: C23H24N4O2S
• 平均质量: 420.52726
• 单一同位素质量: 420.16199703
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H24N4O2S/c1-16-3-8-21(17(2)13-16)22(28)25-19-14-24-27(15-19)20-6-4-18(5-7-20)23(29)26-9-11-30-12-10-26/h3-8,13-15H,9-12H2,1-2H3,(H,25,28)
• InChIKey: BTHSNQCQHYMDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{1-[4-(thiomorpholine-4-carbonyl)phenyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: 2,4-dimethyl-N-{1-[4-(thiomorpholine-4-carbonyl)phenyl]pyrazol-4-yl}benzamide
• 别名: 2,4-dimethyl-N-{1-[4-(4-thiomorpholinylcarbonyl)phenyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8369343
• LogD (pH = 7.4): 3.836943
• Log P: 3.8369431
• 摩尔折射率: 124.2675 cm^3
• 极化性: 46.07454 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.51
• LOG S: -6.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4