N-[(3S)-2-oxoazepan-3-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 367088
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O2/c18-17(19,20)12-5-3-4-11(8-12)9-25-10-14(23-24-25)16(27)22-13-6-1-2-7-21-15(13)26/h3-5,8,10,13H,1-2,6-7,9H2,(H,21,26)(H,22,27)/t13-/m0/s1
• InChIKey: DVOMZPBWAAFBBN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-2-oxoazepan-3-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3S)-2-oxoazepan-3-yl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[(3S)-2-oxo-3-azepanyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.775505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0397573
• LogD (pH = 7.4): 2.0397413
• Log P: 2.0397575
• 摩尔折射率: 102.1986 cm^3
• 极化性: 33.262146 Å^3
• 极化表面积: 88.91 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: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.98
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4