1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azepane-2-carboxamide

• ChemBase编号: 840306
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: n1c(n[nH]c1C)CNC(=O)C1N(C)CCCCC1
• Canonical SMILES: Cc1[nH]nc(n1)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C12H21N5O/c1-9-14-11(16-15-9)8-13-12(18)10-6-4-3-5-7-17(10)2/h10H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: RLAKJKWRZBJERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]azepane-2-carboxamide
• 别名: 1-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.072453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7303536
• LogD (pH = 7.4): 0.010535167
• Log P: 0.33484328
• 摩尔折射率: 70.7054 cm^3
• 极化性: 26.613573 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.18
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3