N-{3-[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]-4-methylphenyl}acetamide

• ChemBase编号: 314637
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1cc(NC(=O)C)ccc1C)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1cc(ccc1C)NC(=O)C)C
• InChI: InChI=1S/C18H26N6O3/c1-12-6-7-15(21-14(3)25)10-16(12)22-18(26)20-13(2)17-23-19-11-24(17)8-5-9-27-4/h6-7,10-11,13H,5,8-9H2,1-4H3,(H,21,25)(H2,20,22,26)
• InChIKey: HVKKDDPUODRRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]-4-methylphenyl}acetamide
• IUPAC传统名: N-{3-[({1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}carbamoyl)amino]-4-methylphenyl}acetamide
• 别名: N-(3-{[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)carbonyl]amino}-4-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.346496
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37624955
• LogD (pH = 7.4): 0.37635902
• Log P: 0.3763609
• 摩尔折射率: 106.8087 cm^3
• 极化性: 38.386543 Å^3
• 极化表面积: 110.17 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: 5
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.67
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 8