2-{[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 652691
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(n[nH]c(c1)CN(Cc1c(C(=O)O)cccn1)C)c1sccc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C16H16N4O2S/c1-20(10-14-12(16(21)22)4-2-6-17-14)9-11-8-13(19-18-11)15-5-3-7-23-15/h2-8H,9-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: MERCKVPXDUSEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl({[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-[(methyl{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}amino)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2385867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27946845
• LogD (pH = 7.4): -1.0141506
• Log P: -0.25336963
• 摩尔折射率: 89.0094 cm^3
• 极化性: 34.820587 Å^3
• 极化表面积: 82.11 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: 2.21
• LOG S: -3.48
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6