N-[2-(azepan-1-yl)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 748020
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(ncn[nH]1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C17H23N5O/c23-17(16-19-13-20-21-16)18-12-15(14-8-4-3-5-9-14)22-10-6-1-2-7-11-22/h3-5,8-9,13,15H,1-2,6-7,10-12H2,(H,18,23)(H,19,20,21)
• InChIKey: PMGHKIOSXRSIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0229526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36971864
• LogD (pH = 7.4): 0.23162775
• Log P: 0.19659357
• 摩尔折射率: 91.4167 cm^3
• 极化性: 34.22231 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.36
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5