4-({1-[(3-methylphenyl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl}methyl)morpholine

• ChemBase编号: 532264
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc(nn1Cc1cc(ccc1)C)Cn1ncnc1)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1CN1CCOCC1)Cn1cncn1
• InChI: InChI=1S/C18H23N7O/c1-15-3-2-4-16(9-15)10-25-18(12-23-5-7-26-8-6-23)21-17(22-25)11-24-14-19-13-20-24/h2-4,9,13-14H,5-8,10-12H2,1H3
• InChIKey: AFHZMOTZWZSVGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4366938
• LogD (pH = 7.4): 1.486966
• Log P: 1.4876457
• 摩尔折射率: 122.9343 cm^3
• 极化性: 37.361576 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.56
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 6