N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 703128
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: N1(C(Cn2nccc2)CCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(CN1CCCC1Cn1cccn1)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O/c19-16-6-4-15(5-7-16)8-10-20-18(24)14-22-11-1-3-17(22)13-23-12-2-9-21-23/h2,4-7,9,12,17H,1,3,8,10-11,13-14H2,(H,20,24)
• InChIKey: BCBBTMBRHQVKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.779219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21881156
• LogD (pH = 7.4): 1.4784101
• Log P: 1.9358679
• 摩尔折射率: 102.5792 cm^3
• 极化性: 34.893368 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7