3-fluoro-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridin-2-amine

• ChemBase编号: 769816
• 分子式: C13H16FN5
• 平均质量: 261.2980432
• 单一同位素质量: 261.13897376
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](Nc2ncccc2F)CC1
• Canonical SMILES: Fc1cccnc1N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C13H16FN5/c14-12-2-1-7-15-13(12)18-10-3-5-11(6-4-10)19-8-16-17-9-19/h1-2,7-11H,3-6H2,(H,15,18)/t10-,11-
• InChIKey: QSUHFQHAIJANEP-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridin-2-amine
• IUPAC传统名: 3-fluoro-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyridin-2-amine
• 别名: 3-fluoro-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.077002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9902498
• LogD (pH = 7.4): 1.0143241
• Log P: 1.0146402
• 摩尔折射率: 73.1729 cm^3
• 极化性: 26.04498 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.05
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3