5-methyl-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 324205
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cscc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cscc1
• InChI: InChI=1S/C13H17N3OS/c1-3-5-16-10(2)12(8-15-16)13(17)14-7-11-4-6-18-9-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,14,17)
• InChIKey: UDBHIKWGSZLIEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-propyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-1-propyl-N-(thiophen-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-methyl-1-propyl-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6796875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0591846
• LogD (pH = 7.4): 2.0592282
• Log P: 2.059229
• 摩尔折射率: 85.0772 cm^3
• 极化性: 27.285545 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5