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

• ChemBase编号: 334671
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(n(nc1c1ccncc1)Cc1ccc(cc1)CC)CN1CCOCC1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CN1CCOCC1)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-2-17-3-5-18(6-4-17)15-26-20(16-25-11-13-27-14-12-25)23-21(24-26)19-7-9-22-10-8-19/h3-10H,2,11-16H2,1H3
• InChIKey: OPQOHKIAOPDHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1162932
• LogD (pH = 7.4): 3.244489
• Log P: 3.2463908
• 摩尔折射率: 128.5887 cm^3
• 极化性: 41.29555 Å^3
• 极化表面积: 56.07 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: 3.32
• LOG S: -3.68
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6