1-[(1S)-1-[1-(4-chloro-2-methylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl]-1H-1,2,3,4-tetrazole

• ChemBase编号: 342080
• 分子式: C15H15ClN10
• 平均质量: 370.7996
• 单一同位素质量: 370.11696821
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(cc(cc1)Cl)C)[C@@H](n1nnnc1)C
• Canonical SMILES: Clc1ccc(c(c1)C)n1nc(nc1[C@@H](n1cnnn1)C)Cn1cncn1
• InChI: InChI=1S/C15H15ClN10/c1-10-5-12(16)3-4-13(10)26-15(11(2)25-9-18-22-23-25)20-14(21-26)6-24-8-17-7-19-24/h3-5,7-9,11H,6H2,1-2H3/t11-/m0/s1
• InChIKey: FCDIFAKOIGGXJF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-1-[1-(4-chloro-2-methylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl]-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(1S)-1-[2-(4-chloro-2-methylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]ethyl]-1,2,3,4-tetrazole
• 别名: 1-{(1S)-1-[1-(4-chloro-2-methylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9019849
• LogD (pH = 7.4): 1.9022048
• Log P: 1.9022075
• 摩尔折射率: 121.5507 cm^3
• 极化性: 35.77769 Å^3
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.29
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 5