4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 834557
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C16H19F3N6O/c17-16(18,19)14-7-12(20-22-14)15(26)24-5-3-10(4-6-24)8-25-9-13(21-23-25)11-1-2-11/h7,9-11H,1-6,8H2,(H,20,22)
• InChIKey: KUKZWLYCRLYHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.339579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9871392
• LogD (pH = 7.4): 1.9417281
• Log P: 1.987756
• 摩尔折射率: 99.6865 cm^3
• 极化性: 31.784912 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4