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

• ChemBase编号: 577412
• 分子式: C17H21F3N6O
• 平均质量: 382.3834496
• 单一同位素质量: 382.17289398
• SMILES: n1(c(nnc1C1CCN(C(=O)CC(F)(F)F)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N6O/c18-17(19,20)9-15(27)25-6-3-12(4-7-25)16-23-22-14(26(16)13-1-2-13)10-24-8-5-21-11-24/h5,8,11-13H,1-4,6-7,9-10H2
• InChIKey: JHYBTSRDASWGBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.86835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13749841
• LogD (pH = 7.4): 0.32710168
• Log P: 0.38795817
• 摩尔折射率: 93.1256 cm^3
• 极化性: 33.794064 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: 0.64
• LOG S: -2.53
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6