N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 534156
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1(nnnc1C)c1cc(C(=O)NC(c2n(cnn2)CCCOC)C)ccc1
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cccc(c1)n1nnnc1C)C
• InChI: InChI=1S/C17H22N8O2/c1-12(16-21-18-11-24(16)8-5-9-27-3)19-17(26)14-6-4-7-15(10-14)25-13(2)20-22-23-25/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,19,26)
• InChIKey: ZBYRHVOSYGKQSR-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}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methyl-1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.986806
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2679181
• LogD (pH = 7.4): -0.26780775
• Log P: -0.26780632
• 摩尔折射率: 103.8188 cm^3
• 极化性: 37.497635 Å^3
• 极化表面积: 112.64 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: 7
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.15
• 极化表面积: 112.64 Å^2
• 可自由旋转的化学键: 8