1-methyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}azepane-2-carboxamide

• ChemBase编号: 366412
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1(ncnc1)c1c(CNC(=O)C2N(C)CCCCC2)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C17H23N5O/c1-21-10-6-2-3-9-16(21)17(23)19-11-14-7-4-5-8-15(14)22-13-18-12-20-22/h4-5,7-8,12-13,16H,2-3,6,9-11H2,1H3,(H,19,23)
• InChIKey: IYRKBENYBADJSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0271112
• LogD (pH = 7.4): 0.74298716
• Log P: 1.7155493
• 摩尔折射率: 91.4283 cm^3
• 极化性: 35.098484 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.14
• LOG S: -2.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4