(2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 769529
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC[C@H]1C(=O)N)c1ccccc1
• InChI: InChI=1S/C22H23FN4O2/c1-29-17-9-10-18(19(23)12-17)21-15(13-26-11-5-8-20(26)22(24)28)14-27(25-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,20H,5,8,11,13H2,1H3,(H2,24,28)/t20-/m0/s1
• InChIKey: ZTLRRVBDPDMLIM-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.216191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7611465
• LogD (pH = 7.4): 3.150558
• Log P: 3.3073618
• 摩尔折射率: 109.5993 cm^3
• 极化性: 43.577023 Å^3
• 极化表面积: 73.38 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: 3.53
• LOG S: -3.77
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 5