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

• ChemBase编号: 692089
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccncc2)c(n2nccc2)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1ccccc1n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C21H21N5O2/c27-20-7-6-17(24-20)15-25(14-16-8-11-22-12-9-16)21(28)18-4-1-2-5-19(18)26-13-3-10-23-26/h1-5,8-13,17H,6-7,14-15H2,(H,24,27)/t17-/m0/s1
• InChIKey: SSBIFVYAMPJUTP-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0628334
• LogD (pH = 7.4): 1.1708698
• Log P: 1.1724902
• 摩尔折射率: 105.7063 cm^3
• 极化性: 40.46352 Å^3
• 极化表面积: 80.12 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: -0.68
• LOG S: -1.37
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6