N-methyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine

• ChemBase编号: 409855
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1cc(ncc1)NC)CC(F)(F)F
• Canonical SMILES: CNc1nccc(c1)c1nc(nn1CC(F)(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C17H23F3N6/c1-21-14-10-13(3-6-22-14)16-23-15(24-26(16)11-17(18,19)20)9-12-4-7-25(2)8-5-12/h3,6,10,12H,4-5,7-9,11H2,1-2H3,(H,21,22)
• InChIKey: FMDNVQHFFZIMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}pyridin-2-amine
• 别名: N-methyl-4-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70886105
• LogD (pH = 7.4): 1.2149752
• Log P: 2.7486238
• 摩尔折射率: 117.9634 cm^3
• 极化性: 35.043755 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.82
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6