N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 751626
• 分子式: C14H21N7O3
• 平均质量: 335.36164
• 单一同位素质量: 335.17058757
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCOc1nonc1C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H21N7O3/c1-9-14(19-24-18-9)23-7-6-16-13(22)12-8-21(20-17-12)11-4-2-10(15)3-5-11/h8,10-11H,2-7,15H2,1H3,(H,16,22)/t10-,11+
• InChIKey: LLKTULDVIHOJSU-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.719459
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.283074
• LogD (pH = 7.4): -2.9947739
• Log P: -0.42977577
• 摩尔折射率: 97.0905 cm^3
• 极化性: 31.875465 Å^3
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.95
• LOG S: -2.14
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 6