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

• ChemBase编号: 653722
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c[nH]nc1c1cccc(c1)F)N)CC
• InChI: InChI=1S/C19H26FN5O/c1-3-24(4-2)19(26)17-9-16(21)12-25(17)11-14-10-22-23-18(14)13-6-5-7-15(20)8-13/h5-8,10,16-17H,3-4,9,11-12,21H2,1-2H3,(H,22,23)/t16-,17-/m0/s1
• InChIKey: WFZKTMSJSPURNG-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6258016
• LogD (pH = 7.4): -0.35711935
• Log P: 1.5897872
• 摩尔折射率: 100.7278 cm^3
• 极化性: 39.678146 Å^3
• 极化表面积: 78.25 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 6