1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3,3,3-trifluoropropan-1-one

• ChemBase编号: 835801
• 分子式: C17H23F3N6O
• 平均质量: 384.3993296
• 单一同位素质量: 384.18854405
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C17H23F3N6O/c1-3-26-14(11-25-9-6-21-12(25)2)22-23-16(26)13-4-7-24(8-5-13)15(27)10-17(18,19)20/h6,9,13H,3-5,7-8,10-11H2,1-2H3
• InChIKey: VBSSNKRKRRBYHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.60281765
• LogD (pH = 7.4): 0.17981628
• Log P: 0.40226632
• 摩尔折射率: 95.1037 cm^3
• 极化性: 34.41936 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6