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

• ChemBase编号: 416339
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CC(F)(F)F)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N6O/c1-11-20-5-7-24(11)10-13-21-22-15(23(13)2)12-4-3-6-25(9-12)14(26)8-16(17,18)19/h5,7,12H,3-4,6,8-10H2,1-2H3
• InChIKey: VYPAXJTVKXQVIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{4-methyl-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: 10.865048
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8037217
• LogD (pH = 7.4): -0.021085862
• Log P: 0.20136583
• 摩尔折射率: 90.2011 cm^3
• 极化性: 32.610615 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5