(2R)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 618162
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: n1(nc(c(c1)CN1[C@@H](C(=O)N)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C22H22F2N4O/c1-14-5-2-3-6-17(14)21-15(12-27-10-4-7-20(27)22(25)29)13-28(26-21)19-9-8-16(23)11-18(19)24/h2-3,5-6,8-9,11,13,20H,4,7,10,12H2,1H3,(H2,25,29)/t20-/m1/s1
• InChIKey: YYLLKPSTFRIBJO-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.299664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1778328
• LogD (pH = 7.4): 3.794285
• Log P: 4.1211567
• 摩尔折射率: 108.3937 cm^3
• 极化性: 42.473022 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.79
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5