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

• ChemBase编号: 550599
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1(ncc(c1)CN1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1c(F)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)c1ccccc1F)N)CC
• InChI: InChI=1S/C19H26FN5O/c1-3-23(4-2)19(26)18-9-15(21)13-24(18)11-14-10-22-25(12-14)17-8-6-5-7-16(17)20/h5-8,10,12,15,18H,3-4,9,11,13,21H2,1-2H3/t15-,18-/m0/s1
• InChIKey: OVLPLGZCIJZBEC-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7159492
• LogD (pH = 7.4): -0.60100293
• Log P: 1.3383461
• 摩尔折射率: 100.6379 cm^3
• 极化性: 39.008366 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6