(2S,4R)-4-amino-N-ethyl-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 781080
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)CN1[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)nn(c1C)c1ccc(cc1)F)N
• InChI: InChI=1S/C19H26FN5O/c1-4-22-19(26)18-9-15(21)10-24(18)11-17-12(2)23-25(13(17)3)16-7-5-14(20)6-8-16/h5-8,15,18H,4,9-11,21H2,1-3H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: JYRMNFOGQOEPAU-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.328641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0136688
• LogD (pH = 7.4): -0.8525215
• Log P: 1.0887936
• 摩尔折射率: 100.7338 cm^3
• 极化性: 38.843605 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5