N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 675669
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H21N7O2/c1-13(16-21-18-12-23(16)9-6-10-26-2)19-17(25)15-11-24(22-20-15)14-7-4-3-5-8-14/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,19,25)
• InChIKey: OZDXCMISMFZXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.584851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6623858
• LogD (pH = 7.4): 0.66247106
• Log P: 0.6624976
• 摩尔折射率: 98.7899 cm^3
• 极化性: 36.59034 Å^3
• 极化表面积: 99.75 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.38
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 8