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

• ChemBase编号: 744868
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C18H16N6O/c1-13-21-22-23-24(13)12-16-6-8-17(9-7-16)18(25)20-11-15-4-2-14(10-19)3-5-15/h2-9H,11-12H2,1H3,(H,20,25)
• InChIKey: JGPFIEWVZNFOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8551345
• LogD (pH = 7.4): 1.8551352
• Log P: 1.8551352
• 摩尔折射率: 106.8972 cm^3
• 极化性: 34.61162 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.81
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 5