2-{3,5-dimethyl-4-[2-(pyridin-4-ylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 847469
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: n1(nc(c(c1C)NC(=O)CSc1ccncc1)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CSc1ccncc1
• InChI: InChI=1S/C14H16N4O3S/c1-9-14(10(2)18(17-9)7-13(20)21)16-12(19)8-22-11-3-5-15-6-4-11/h3-6H,7-8H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: QSYSTCQSTQFOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[2-(pyridin-4-ylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[2-(pyridin-4-ylsulfanyl)acetamido]pyrazol-1-yl}acetic acid
• 别名: (3,5-dimethyl-4-{[(pyridin-4-ylthio)acetyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.550287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4510112
• LogD (pH = 7.4): -2.9731324
• Log P: -0.88379973
• 摩尔折射率: 95.8987 cm^3
• 极化性: 31.550278 Å^3
• 极化表面积: 97.11 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: -0.71
• LOG S: -2.24
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6