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

• ChemBase编号: 662229
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(n[nH]c1CNC(=O)C1N(C)CCCCC1)c1ccncc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C16H22N6O/c1-22-10-4-2-3-5-13(22)16(23)18-11-14-19-15(21-20-14)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,23)(H,19,20,21)
• InChIKey: PMWYCTRVGUNMGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5488024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2135605
• LogD (pH = 7.4): 0.40733838
• Log P: 0.5266183
• 摩尔折射率: 99.3352 cm^3
• 极化性: 34.212376 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4