N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase编号: 753902
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c2cc(C(=O)NCC(Cc3cscc3)CO)ccc2)c[nH]nc1
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H19N3O2S/c22-11-14(6-13-4-5-24-12-13)8-19-18(23)16-3-1-2-15(7-16)17-9-20-21-10-17/h1-5,7,9-10,12,14,22H,6,8,11H2,(H,19,23)(H,20,21)
• InChIKey: POOMVHLNVAVFJC-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-4-yl)benzamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.375713
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2068844
• LogD (pH = 7.4): 2.2069664
• Log P: 2.2069674
• 摩尔折射率: 96.2326 cm^3
• 极化性: 37.141228 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.6
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7