2-[1-(5-chloro-2-methoxyphenyl)-5-[(R)-cyclohexyl(hydroxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 791854
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(nc(n1)CC(=O)N)[C@@H](C1CCCCC1)O)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1[C@@H](C1CCCCC1)O)CC(=O)N)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-26-14-8-7-12(19)9-13(14)23-18(21-16(22-23)10-15(20)24)17(25)11-5-3-2-4-6-11/h7-9,11,17,25H,2-6,10H2,1H3,(H2,20,24)/t17-/m1/s1
• InChIKey: PZXGIHXUAAHNJQ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloro-2-methoxyphenyl)-5-[(R)-cyclohexyl(hydroxy)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(5-chloro-2-methoxyphenyl)-5-[(R)-cyclohexyl(hydroxy)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(5-chloro-2-methoxyphenyl)-5-[(R)-cyclohexyl(hydroxy)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.13194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8398225
• LogD (pH = 7.4): 2.839824
• Log P: 2.8398247
• 摩尔折射率: 99.2857 cm^3
• 极化性: 38.616013 Å^3
• 极化表面积: 103.26 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: 2.73
• LOG S: -4.29
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 6