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

• ChemBase编号: 585677
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O/c1-12(2)22-18(25)17-7-15(20)11-23(17)9-13-8-21-24(10-13)16-5-3-4-14(19)6-16/h3-6,8,10,12,15,17H,7,9,11,20H2,1-2H3,(H,22,25)/t15-,17-/m0/s1
• InChIKey: FLEGBKZZRAJBLV-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.901181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8566638
• LogD (pH = 7.4): -0.76403594
• Log P: 1.1744372
• 摩尔折射率: 95.4114 cm^3
• 极化性: 37.163555 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: 1.77
• LOG S: -3.23
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5