3-(3-fluorophenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 395035
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)Cc1ccncc1
• InChI: InChI=1S/C21H20FN5O2/c22-16-3-1-2-15(10-16)20-18(11-24-26-20)21(29)27(12-14-6-8-23-9-7-14)13-17-4-5-19(28)25-17/h1-3,6-11,17H,4-5,12-13H2,(H,24,26)(H,25,28)/t17-/m0/s1
• InChIKey: YTDIWRQFOZIDKN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.519946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4570061
• LogD (pH = 7.4): 1.5646867
• Log P: 1.5666333
• 摩尔折射率: 106.0126 cm^3
• 极化性: 40.8135 Å^3
• 极化表面积: 90.98 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: -0.85
• LOG S: -1.35
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6