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

• ChemBase编号: 533862
• 分子式: C16H25N7O3
• 平均质量: 363.4148
• 单一同位素质量: 363.2018877
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)C(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H25N7O3/c1-10(16-19-14(21-26-16)7-8-25-2)18-15(24)13-9-23(22-20-13)12-5-3-11(17)4-6-12/h9-12H,3-8,17H2,1-2H3,(H,18,24)/t10?,11-,12+
• InChIKey: XXAZDERXUSGDPI-YOGCLGLASA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.450383
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.035449
• LogD (pH = 7.4): -2.6522808
• Log P: -0.06514495
• 摩尔折射率: 106.0895 cm^3
• 极化性: 35.526997 Å^3
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.06
• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 7