1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 763886
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H23FN4O2/c1-29-19-10-5-16(20(23)14-19)15-26-12-2-4-21(26)22(28)25-17-6-8-18(9-7-17)27-13-3-11-24-27/h3,5-11,13-14,21H,2,4,12,15H2,1H3,(H,25,28)
• InChIKey: YVWAPUXKEFCLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.371185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4476624
• LogD (pH = 7.4): 3.4605227
• Log P: 3.5155308
• 摩尔折射率: 111.2902 cm^3
• 极化性: 42.207176 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.2
• LOG S: -4.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5