8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide

• ChemBase编号: 2750
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1cc2c(c(c1OC)c1cn(nc1)S(=O)(=O)C)cc(cc2)C(=N)N
• Canonical SMILES: COc1ccc2c(c1c1cnn(c1)S(=O)(=O)C)cc(cc2)C(=N)N
• InChI: InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)
• InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methanesulfonyl-1H-pyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide
• IUPAC传统名: 8-(1-methanesulfonylpyrazol-4-yl)-7-methoxynaphthalene-2-carboximidamide
• 别名: 7-Methoxy-8-[1-(Methylsulfonyl)-1h-Pyrazol-4-Yl]Naphthalene-2-Carboximidamide

登记号

• PubChem SID: 160966198; 46507183
• PubChem CID: 5289529

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9234886
• LogD (pH = 7.4): -1.9084593
• Log P: 0.49177706
• 摩尔折射率: 102.3388 cm^3
• 极化性: 37.8067 Å^3
• 极化表面积: 111.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.49
• LOG S: -3.56
• 溶解度: 9.45e-02 g/l

详细说明

DrugBank - DB03046

Drug information: experimental