1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 642863
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c1(nc(n(n1)Cc1cc(ccc1)C)CCCn1ncnc1)Cn1ncnc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1CCCn1ncnc1)Cn1ncnc1
• InChI: InChI=1S/C18H21N9/c1-15-4-2-5-16(8-15)9-27-18(6-3-7-25-13-19-11-21-25)23-17(24-27)10-26-14-20-12-22-26/h2,4-5,8,11-14H,3,6-7,9-10H2,1H3
• InChIKey: FRALWOMIQQNTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-5-[3-(1,2,4-triazol-1-yl)propyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(3-methylbenzyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6254063
• LogD (pH = 7.4): 1.6260126
• Log P: 1.6260203
• 摩尔折射率: 137.4616 cm^3
• 极化性: 37.56523 Å^3
• 极化表面积: 92.13 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: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.18
• 极化表面积: 92.13 Å^2
• 可自由旋转的化学键: 8