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

• ChemBase编号: 323216
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(nn(c1CC1OCCNC1)Cc1cc(ccc1)C)Cn1ncnc1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1CC1CNCCO1)Cn1cncn1
• InChI: InChI=1S/C18H23N7O/c1-14-3-2-4-15(7-14)10-25-18(8-16-9-19-5-6-26-16)22-17(23-25)11-24-13-20-12-21-24/h2-4,7,12-13,16,19H,5-6,8-11H2,1H3
• InChIKey: CPXOPWKFNIEYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({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: 2-({2-[(3-methylphenyl)methyl]-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 2-{[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: 1
• LogD (pH = 5.5): -1.3316888
• LogD (pH = 7.4): 0.4192441
• Log P: 1.3311808
• 摩尔折射率: 122.0092 cm^3
• 极化性: 37.285233 Å^3
• 极化表面积: 82.68 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: 1
• Log P: -0.16
• LOG S: -1.94
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 6