3,3,3-trifluoro-1-(4-{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: 673308
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N6O/c1-11-20-5-8-25(11)10-13-21-22-15(23(13)2)12-3-6-24(7-4-12)14(26)9-16(17,18)19/h5,8,12H,3-4,6-7,9-10H2,1-2H3
• InChIKey: AEVJOXRNJWBDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-(4-{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-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propan-1-one
• 别名: 4-{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: 10.868433
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9596371
• LogD (pH = 7.4): -0.17699227
• Log P: 0.045458373
• 摩尔折射率: 90.3551 cm^3
• 极化性: 32.610683 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: 0.74
• LOG S: -2.53
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5