N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 579508
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC(Cc2cscc2)CO)ccc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N3O2S/c23-13-17(9-16-5-8-25-14-16)11-20-19(24)18-4-1-3-15(10-18)12-22-7-2-6-21-22/h1-8,10,14,17,23H,9,11-13H2,(H,20,24)
• InChIKey: JTNDADRFUYKAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.801393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4077678
• LogD (pH = 7.4): 2.4078896
• Log P: 2.4078913
• 摩尔折射率: 110.925 cm^3
• 极化性: 37.55776 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.28
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8