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

• ChemBase编号: 532806
• 分子式: C16H20F3N7O
• 平均质量: 383.3715096
• 单一同位素质量: 383.16814296
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CC(F)(F)F)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)CC(F)(F)F
• InChI: InChI=1S/C16H20F3N7O/c17-16(18,19)7-14(27)24-5-3-11(4-6-24)15-23-22-13(26(15)12-1-2-12)8-25-10-20-9-21-25/h9-12H,1-8H2
• InChIKey: ZJBBNJCIJPKVDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.868319
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.023733772
• LogD (pH = 7.4): 0.023940451
• Log P: 0.024092553
• 摩尔折射率: 103.3516 cm^3
• 极化性: 32.99537 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6