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

• ChemBase编号: 404791
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(no1)C(C)(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C16H25N7O2/c1-16(2,3)15-19-13(25-21-15)8-18-14(24)12-9-23(22-20-12)11-6-4-10(17)5-7-11/h9-11H,4-8,17H2,1-3H3,(H,18,24)/t10-,11+
• InChIKey: UQNXICWRSICJKI-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.745591
• LogD (pH = 7.4): -1.3618362
• Log P: 1.1918744
• 摩尔折射率: 104.1452 cm^3
• 极化性: 34.787777 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.69
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5