N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 395166
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c20-14-6-8-16(9-7-14)25-12-17(22-24-25)19(26)21-11-15-10-18(27-23-15)13-4-2-1-3-5-13/h1-5,10,12,14,16H,6-9,11,20H2,(H,21,26)/t14-,16+
• InChIKey: FBFIQYAEOIWJQJ-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(5-phenylisoxazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.491969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5040507
• LogD (pH = 7.4): -1.2145815
• Log P: 1.3069077
• 摩尔折射率: 111.8088 cm^3
• 极化性: 39.242527 Å^3
• 极化表面积: 111.86 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: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.32
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5