N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 816341
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11(2)18-8-14(7-17-18)15(20)16-6-13(9-19)5-12-3-4-21-10-12/h3-4,7-8,10-11,13,19H,5-6,9H2,1-2H3,(H,16,20)
• InChIKey: XIBVSFBNWUSPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.408993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4567889
• LogD (pH = 7.4): 1.4568006
• Log P: 1.456801
• 摩尔折射率: 95.4798 cm^3
• 极化性: 31.68177 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.43
• LOG S: -2.66
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7