N-[2-(azepan-1-yl)-2-phenylethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 403496
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C25H31N5O/c31-25(23-20-30(28-27-23)18-15-21-11-5-3-6-12-21)26-19-24(22-13-7-4-8-14-22)29-16-9-1-2-10-17-29/h3-8,11-14,20,24H,1-2,9-10,15-19H2,(H,26,31)
• InChIKey: KEXOYPKQFSUMIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.665835
• LogD (pH = 7.4): 3.405156
• Log P: 4.5913506
• 摩尔折射率: 135.334 cm^3
• 极化性: 47.349392 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.76
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8