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

• ChemBase编号: 331034
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-19-9-8-17(24-19)14-26(13-15-5-4-10-22-11-15)21(28)18-12-23-25-20(18)16-6-2-1-3-7-16/h1-7,10-12,17H,8-9,13-14H2,(H,23,25)(H,24,27)/t17-/m0/s1
• InChIKey: FBANFWKWAKAKCL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.775475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3516397
• LogD (pH = 7.4): 1.4227401
• Log P: 1.4239315
• 摩尔折射率: 105.7962 cm^3
• 极化性: 41.143948 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: -0.87
• LOG S: -1.2
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6