4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine

• ChemBase编号: 355105
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: c1(n(c(nn1)C1CCN(CCC(F)(F)F)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: FC(CCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1)(F)F
• InChI: InChI=1S/C17H23F3N6/c18-17(19,20)6-11-24-9-4-13(5-10-24)16-23-22-15(26(16)14-2-3-14)12-25-8-1-7-21-25/h1,7-8,13-14H,2-6,9-12H2
• InChIKey: ZVHUACSHASIQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1123203
• LogD (pH = 7.4): 0.6496738
• Log P: 1.2816184
• 摩尔折射率: 104.2488 cm^3
• 极化性: 33.907867 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.15
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7