2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase编号: 241260
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nnc1CNc1cc(OC)ccc1)SCC(=O)O)C1CCCCC1
• Canonical SMILES: COc1cccc(c1)NCc1nnc(n1C1CCCCC1)SCC(=O)O
• InChI: InChI=1S/C18H24N4O3S/c1-25-15-9-5-6-13(10-15)19-11-16-20-21-18(26-12-17(23)24)22(16)14-7-3-2-4-8-14/h5-6,9-10,14,19H,2-4,7-8,11-12H2,1H3,(H,23,24)
• InChIKey: HDIZPDOTBVNUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC传统名: [(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• 别名: [(4-cyclohexyl-5-{[(3-methoxyphenyl)amino]methyl}-4H-1,2,4-triazol-3-yl)thio]acetic acid

登记号

• MDL号: MFCD06364949
• PubChem SID: 164297170
• PubChem CID: 2565910

理论计算性质

• Acid pKa: 3.8450131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8130166
• LogD (pH = 7.4): -0.7499778
• Log P: 2.343884
• 摩尔折射率: 104.2009 cm^3
• 极化性: 38.898273 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.862

产品相关信息

• 纯度: 95%