2-{1-[(4-ethylphenyl)methyl]-5-(morpholin-2-ylmethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 714102
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(nn1Cc1ccc(cc1)CC)CC(=O)N)CC1OCCNC1
• Canonical SMILES: CCc1ccc(cc1)Cn1nc(nc1CC1CNCCO1)CC(=O)N
• InChI: InChI=1S/C18H25N5O2/c1-2-13-3-5-14(6-4-13)12-23-18(9-15-11-20-7-8-25-15)21-17(22-23)10-16(19)24/h3-6,15,20H,2,7-12H2,1H3,(H2,19,24)
• InChIKey: UNISPWUPZQIUBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.748293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1398383
• LogD (pH = 7.4): 0.6110721
• Log P: 1.520899
• 摩尔折射率: 107.2001 cm^3
• 极化性: 36.730747 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7