N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(pyridin-3-yl)pentyl]benzamide

• ChemBase编号: 495383
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N(C(c2cnccc2)CCCC)C)cc1
• Canonical SMILES: CCCCC(N(C(=O)c1ccc(cc1)Cn1nnnc1C)C)c1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-4-5-8-20(19-7-6-13-22-14-19)26(3)21(28)18-11-9-17(10-12-18)15-27-16(2)23-24-25-27/h6-7,9-14,20H,4-5,8,15H2,1-3H3
• InChIKey: FFRLQOGPDDVZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(5-methyl-1H-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(pyridin-3-yl)pentyl]benzamide
• IUPAC传统名: N-methyl-4-[(5-methyl-1,2,3,4-tetrazol-1-yl)methyl]-N-[1-(pyridin-3-yl)pentyl]benzamide
• 别名: N-methyl-4-[(5-methyl-1H-tetrazol-1-yl)methyl]-N-(1-pyridin-3-ylpentyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7646797
• LogD (pH = 7.4): 2.8323243
• Log P: 2.8332775
• 摩尔折射率: 122.0602 cm^3
• 极化性: 41.0802 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.36
• LOG S: -1.82
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 8