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

• ChemBase编号: 628752
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N(C(=O)c1ccc(c2n[nH]cc2)cc1)(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-20-8-7-18(24-20)14-26(13-15-2-1-10-22-12-15)21(28)17-5-3-16(4-6-17)19-9-11-23-25-19/h1-6,9-12,18H,7-8,13-14H2,(H,23,25)(H,24,27)/t18-/m0/s1
• InChIKey: ROEMWSFFROIQMA-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3515202
• LogD (pH = 7.4): 1.42292
• Log P: 1.4239315
• 摩尔折射率: 105.7962 cm^3
• 极化性: 41.135242 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: -1.1
• LOG S: -1.01
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6