N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 411901
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: C(=O)(N(Cc1n[nH]c(c1)CCC)C)c1sccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cccs1)C
• InChI: InChI=1S/C13H17N3OS/c1-3-5-10-8-11(15-14-10)9-16(2)13(17)12-6-4-7-18-12/h4,6-8H,3,5,9H2,1-2H3,(H,14,15)
• InChIKey: ZILVOXNKOANKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4607599
• LogD (pH = 7.4): 2.460899
• Log P: 2.460901
• 摩尔折射率: 73.8722 cm^3
• 极化性: 27.374863 Å^3
• 极化表面积: 48.99 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: 2.15
• LOG S: -2.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5