2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 714963
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(nc(c(c1C)CC(=O)N1CCSCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-16(12-17(21)19-8-10-22-11-9-19)14(2)20(18-13)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
• InChIKey: CQQOEHFKEYBFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0284107
• LogD (pH = 7.4): 2.029301
• Log P: 2.0293124
• 摩尔折射率: 92.4442 cm^3
• 极化性: 35.520493 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3