N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide

• ChemBase编号: 513840
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: C(=O)(C1N(CCCC(F)(F)F)CCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(C1CCCN1CCCC(F)(F)F)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H21F3N4O/c19-18(20,21)9-2-12-24-11-1-4-16(24)17(26)23-14-5-7-15(8-6-14)25-13-3-10-22-25/h3,5-8,10,13,16H,1-2,4,9,11-12H2,(H,23,26)
• InChIKey: HKNQJYSUXMFOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxamide
• 别名: N-[4-(1H-pyrazol-1-yl)phenyl]-1-(4,4,4-trifluorobutyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.371672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5628078
• LogD (pH = 7.4): 3.0846007
• Log P: 3.3200874
• 摩尔折射率: 94.6549 cm^3
• 极化性: 35.163406 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.27
• LOG S: -4.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6