4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]benzamide

• ChemBase编号: 488459
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC(C2CCSCC2)CO)cc1
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-13-11-14(2)22(21-13)17-5-3-16(4-6-17)19(24)20-18(12-23)15-7-9-25-10-8-15/h3-6,11,15,18,23H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: HVCWXGAJQAPYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-hydroxy-1-(thian-4-yl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.940323
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1459234
• LogD (pH = 7.4): 2.1472216
• Log P: 2.1472383
• 摩尔折射率: 103.3696 cm^3
• 极化性: 39.602776 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5