4-{[methyl(thian-4-yl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 589736
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(c(n[nH]c1)C(=O)O)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C11H17N3O2S/c1-14(9-2-4-17-5-3-9)7-8-6-12-13-10(8)11(15)16/h6,9H,2-5,7H2,1H3,(H,12,13)(H,15,16)
• InChIKey: HWYYJXFDTHEOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(thian-4-yl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[methyl(thian-4-yl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8973093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6165966
• LogD (pH = 7.4): -1.6278068
• Log P: -1.6163217
• 摩尔折射率: 69.6254 cm^3
• 极化性: 26.251205 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.61
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4