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

• ChemBase编号: 388241
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H23N5O2/c1-3-15-12(2)17(22-21-15)18(25)23(10-13-5-4-8-19-9-13)11-14-6-7-16(24)20-14/h4-5,8-9,14H,3,6-7,10-11H2,1-2H3,(H,20,24)(H,21,22)/t14-/m0/s1
• InChIKey: MFGHNRHSHMDSSO-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58380955
• LogD (pH = 7.4): 0.6551513
• Log P: 0.65618426
• 摩尔折射率: 95.1691 cm^3
• 极化性: 35.591785 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: -1.65
• LOG S: -0.29
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6