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

• ChemBase编号: 834526
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1(nccc1)c1cc(C(=O)NC(C2CCSCC2)CO)ccc1
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H21N3O2S/c21-12-16(13-5-9-23-10-6-13)19-17(22)14-3-1-4-15(11-14)20-8-2-7-18-20/h1-4,7-8,11,13,16,21H,5-6,9-10,12H2,(H,19,22)
• InChIKey: UAUYADFPBREBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.852567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8162494
• LogD (pH = 7.4): 1.816306
• Log P: 1.8163067
• 摩尔折射率: 93.6284 cm^3
• 极化性: 36.07932 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: 1.48
• LOG S: -2.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5