5-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)thiophene-2-carboxylic acid

• ChemBase编号: 774218
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)O)Cc1cc([nH]n1)COC
• InChI: InChI=1S/C13H15N3O4S/c1-16(6-8-5-9(7-20-2)15-14-8)12(17)10-3-4-11(21-10)13(18)19/h3-5H,6-7H2,1-2H3,(H,14,15)(H,18,19)
• InChIKey: VWLQMRGXVBNCII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)carbamoyl)thiophene-2-carboxylic acid
• 别名: 5-{[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]carbonyl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.299086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3094472
• LogD (pH = 7.4): -2.547535
• Log P: 0.7527206
• 摩尔折射率: 78.0824 cm^3
• 极化性: 28.802444 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.04
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6