N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 375509
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: c1(C(=O)NC(CCn2ncnc2)c2ccccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C14H15N7O/c22-14(13-8-16-20-19-13)18-12(11-4-2-1-3-5-11)6-7-21-10-15-9-17-21/h1-5,8-10,12H,6-7H2,(H,18,22)(H,16,19,20)
• InChIKey: GRTLWYTXSAGXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1537285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19317073
• LogD (pH = 7.4): -0.836488
• Log P: 0.27813268
• 摩尔折射率: 93.2697 cm^3
• 极化性: 29.784567 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.4
• LOG S: -1.71
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6