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

• ChemBase编号: 742861
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1nc(no1)C)C
• Canonical SMILES: CC(c1onc(n1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C14H21N7O2/c1-8(14-17-9(2)19-23-14)16-13(22)12-7-21(20-18-12)11-5-3-10(15)4-6-11/h7-8,10-11H,3-6,15H2,1-2H3,(H,16,22)/t8?,10-,11+
• InChIKey: VLFLJEAYPCLYRB-UQPYNNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.452482
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9966598
• LogD (pH = 7.4): -2.6135013
• Log P: -0.025790192
• 摩尔折射率: 94.9367 cm^3
• 极化性: 31.134571 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: -1.3
• LOG S: -1.73
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 4