4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase编号: 666523
• 分子式: C17H25F3N6
• 平均质量: 370.4158096
• 单一同位素质量: 370.20927949
• SMILES: n1(c(nnc1C1CCN(CCC(F)(F)F)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(F)(F)F)Cn1ccnc1C
• InChI: InChI=1S/C17H25F3N6/c1-3-26-15(12-25-11-7-21-13(25)2)22-23-16(26)14-4-8-24(9-5-14)10-6-17(18,19)20/h7,11,14H,3-6,8-10,12H2,1-2H3
• InChIKey: GINHELMVHCQQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropyl)piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.350761
• LogD (pH = 7.4): 0.27533123
• Log P: 1.1405554
• 摩尔折射率: 95.175 cm^3
• 极化性: 34.54372 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.38
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7