N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 623320
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1n[nH]c(n1)CCCNC(=O)CCC(=O)Nc1c(cc(cc1C)C)C
• Canonical SMILES: O=C(CCC(=O)Nc1c(C)cc(cc1C)C)NCCCc1nnn[nH]1
• InChI: InChI=1S/C17H24N6O2/c1-11-9-12(2)17(13(3)10-11)19-16(25)7-6-15(24)18-8-4-5-14-20-22-23-21-14/h9-10H,4-8H2,1-3H3,(H,18,24)(H,19,25)(H,20,21,22,23)
• InChIKey: NCBAQBRARCBMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-mesityl-N'-[3-(1H-tetrazol-5-yl)propyl]succinamide

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.58612293
• LogD (pH = 7.4): -0.02106554
• Log P: 1.5719199
• 摩尔折射率: 99.3114 cm^3
• 极化性: 35.614574 Å^3
• 极化表面积: 112.66 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: -0.32
• LOG S: -2.75
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 8