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

• ChemBase编号: 412286
• 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(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H23N5O2/c1-2-4-14-9-16(22-21-14)18(25)23(11-13-5-3-8-19-10-13)12-15-6-7-17(24)20-15/h3,5,8-10,15H,2,4,6-7,11-12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
• InChIKey: MRGDGXWYNAAHHZ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5149255
• LogD (pH = 7.4): 0.58448553
• Log P: 0.58733153
• 摩尔折射率: 94.7289 cm^3
• 极化性: 35.666714 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.58
• LOG S: -0.35
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7