(1S,3R)-3-[1-(4-methylpyridin-2-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-amine

• ChemBase编号: 529925
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1(nc(nc1[C@H]1C[C@@H](N)CCC1)C1(CC1)c1ccccc1)c1nccc(c1)C
• Canonical SMILES: N[C@H]1CCC[C@H](C1)c1nc(nn1c1nccc(c1)C)C1(CC1)c1ccccc1
• InChI: InChI=1S/C23H27N5/c1-16-10-13-25-20(14-16)28-21(17-6-5-9-19(24)15-17)26-22(27-28)23(11-12-23)18-7-3-2-4-8-18/h2-4,7-8,10,13-14,17,19H,5-6,9,11-12,15,24H2,1H3/t17-,19+/m1/s1
• InChIKey: XLDFFFTUZOWXKK-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[1-(4-methylpyridin-2-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]cyclohexan-1-amine
• IUPAC传统名: (1S,3R)-3-[2-(4-methylpyridin-2-yl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
• 别名: (1S*,3R*)-3-[1-(4-methylpyridin-2-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7233913
• LogD (pH = 7.4): 2.2076595
• Log P: 4.9249263
• 摩尔折射率: 122.8755 cm^3
• 极化性: 42.804 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.6
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4