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

• ChemBase编号: 483476
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H25N7O3/c18-11-3-5-12(6-4-11)24-10-13(21-23-24)16(25)19-8-7-15-20-17(27-22-15)14-2-1-9-26-14/h10-12,14H,1-9,18H2,(H,19,25)/t11-,12+,14?
• InChIKey: PTNAEKYOSBYVRB-ONXXMXGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.742427
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.010189
• LogD (pH = 7.4): -2.6279473
• Log P: 0.019600468
• 摩尔折射率: 108.8819 cm^3
• 极化性: 36.716537 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: -1.8
• LOG S: -1.71
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 6