3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-methoxyphenyl)methyl]-N-propylpropanamide

• ChemBase编号: 525476
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1c(OC)cccc1)CCC)N
• Canonical SMILES: CCCN(C(=O)CCc1n[nH]c(n1)N)Cc1ccccc1OC
• InChI: InChI=1S/C16H23N5O2/c1-3-10-21(11-12-6-4-5-7-13(12)23-2)15(22)9-8-14-18-16(17)20-19-14/h4-7H,3,8-11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: LBCUYPZLJCURRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-methoxyphenyl)methyl]-N-propylpropanamide
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-[(2-methoxyphenyl)methyl]-N-propylpropanamide
• 别名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2-methoxybenzyl)-N-propylpropanamide

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8718281
• LogD (pH = 7.4): 1.8678838
• Log P: 1.9039216
• 摩尔折射率: 90.5749 cm^3
• 极化性: 33.610256 Å^3
• 极化表面积: 97.13 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 8