1-(naphthalen-1-ylmethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 406741
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C20H21N5O2/c26-19-17(10-3-4-11-21-19)22-20(27)18-13-25(24-23-18)12-15-8-5-7-14-6-1-2-9-16(14)15/h1-2,5-9,13,17H,3-4,10-12H2,(H,21,26)(H,22,27)/t17-/m0/s1
• InChIKey: FZZJRTSBEFKQOZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[(3S)-2-oxo-3-azepanyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.777819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1513855
• LogD (pH = 7.4): 2.1513696
• Log P: 2.1513858
• 摩尔折射率: 112.6751 cm^3
• 极化性: 39.483566 Å^3
• 极化表面积: 88.91 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: 1.88
• LOG S: -3.37
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4