2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide

• ChemBase编号: 511349
• 分子式: C10H16N6O
• 平均质量: 236.27364
• 单一同位素质量: 236.13855916
• SMILES: n1(c(nnn1)N)CC(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1N)NCC1=CCCCC1
• InChI: InChI=1S/C10H16N6O/c11-10-13-14-15-16(10)7-9(17)12-6-8-4-2-1-3-5-8/h4H,1-3,5-7H2,(H,12,17)(H2,11,13,15)
• InChIKey: NOBDSWQIHVJYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-(cyclohex-1-en-1-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.866743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11059053
• LogD (pH = 7.4): -0.11058999
• Log P: -0.110589966
• 摩尔折射率: 77.0298 cm^3
• 极化性: 23.404774 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.33
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4