(1s,4s)-4-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 338090
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1c(c2nnn(c2)[C@H]2CC[C@@H](N)CC2)onc1c1nnc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H18N8O/c1-9-2-7-12(19-18-9)14-17-15(24-21-14)13-8-23(22-20-13)11-5-3-10(16)4-6-11/h2,7-8,10-11H,3-6,16H2,1H3/t10-,11+
• InChIKey: REPAKCQLDLFSIH-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: (cis-4-{4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3135793
• LogD (pH = 7.4): -1.9321921
• Log P: 0.89135826
• 摩尔折射率: 120.3423 cm^3
• 极化性: 33.742626 Å^3
• 极化表面积: 121.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.88
• 极化表面积: 121.43 Å^2
• 可自由旋转的化学键: 3