4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}thiomorpholine

• ChemBase编号: 699458
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCSCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C17H21N3OS/c1-13-11-14(2)20(18-13)12-15-3-5-16(6-4-15)17(21)19-7-9-22-10-8-19/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: ADFZWXWDZHGQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}thiomorpholine
• IUPAC传统名: 4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}thiomorpholine
• 别名: 4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1128936
• LogD (pH = 7.4): 2.1156268
• Log P: 2.1156616
• 摩尔折射率: 103.5471 cm^3
• 极化性: 34.542316 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: 1.25
• LOG S: -2.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3