N-{2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide

• ChemBase编号: 356101
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(nc(n1)CCOC)CCNC(=O)c1ccc(cc1)C)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)CCNC(=O)c1ccc(cc1)C)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-8-10-17(11-9-16)21(26)22-14-12-20-23-19(13-15-27-2)24-25(20)18-6-4-3-5-7-18/h8-11,18H,3-7,12-15H2,1-2H3,(H,22,26)
• InChIKey: ZKCARYMSZIRKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide
• IUPAC传统名: N-{2-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide
• 别名: N-{2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.237912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4388897
• LogD (pH = 7.4): 3.438941
• Log P: 3.4389417
• 摩尔折射率: 118.5822 cm^3
• 极化性: 40.506588 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8