4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)thiomorpholine

• ChemBase编号: 466497
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1c(nn(c1C)c1ccccc1)c1ccccc1)N1CCSCC1
• InChI: InChI=1S/C21H21N3OS/c1-16-19(21(25)23-12-14-26-15-13-23)20(17-8-4-2-5-9-17)22-24(16)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
• InChIKey: JROBKZXFOGSLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)thiomorpholine
• IUPAC传统名: 4-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)thiomorpholine
• 别名: 4-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]thiomorpholine

理论计算性质

JChem

• Log P: 3.9508526
• 摩尔折射率: 108.5655 cm^3
• 极化性: 42.70772 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9508257
• LogD (pH = 7.4): 3.9508522

Provided by Chembridge

• Log P: 4.44
• LOG S: -5.66
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0