N-(1-hydroxybutan-2-yl)-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 634784
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(C(=O)N(Cc2cscc2)C(CO)CC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N(C(CO)CC)Cc1cscc1
• InChI: InChI=1S/C16H23N3O2S/c1-3-8-19-15(5-7-17-19)16(21)18(14(4-2)11-20)10-13-6-9-22-12-13/h5-7,9,12,14,20H,3-4,8,10-11H2,1-2H3
• InChIKey: GUHOEBNFZODBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-propyl-N-(thiophen-3-ylmethyl)pyrazole-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-1-propyl-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2523265
• LogD (pH = 7.4): 2.25234
• Log P: 2.2523403
• 摩尔折射率: 99.9368 cm^3
• 极化性: 33.515957 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.51
• LOG S: -3.68
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8