1-ethyl-5-[(1R,2S)-2-(4-methylbenzoyl)cyclohexyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 737336
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(nn1CC)Cn1ncnc1)[C@H]1[C@@H](C(=O)c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCn1nc(nc1[C@@H]1CCCC[C@@H]1C(=O)c1ccc(cc1)C)Cn1cncn1
• InChI: InChI=1S/C21H26N6O/c1-3-27-21(24-19(25-27)12-26-14-22-13-23-26)18-7-5-4-6-17(18)20(28)16-10-8-15(2)9-11-16/h8-11,13-14,17-18H,3-7,12H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MPWYOZUHKTZNNP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[(1R,2S)-2-(4-methylbenzoyl)cyclohexyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-[(1R,2S)-2-(4-methylbenzoyl)cyclohexyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: {(1S*,2R*)-2-[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]cyclohexyl}(4-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 17.14061
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.383646
• LogD (pH = 7.4): 3.3838732
• Log P: 3.383876
• 摩尔折射率: 131.826 cm^3
• 极化性: 40.713726 Å^3
• 极化表面积: 78.49 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: 0
• Log P: 2.53
• LOG S: -4.12
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6