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

• ChemBase编号: 351296
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccccn1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H23N5O2/c1-2-5-13-10-16(22-21-13)18(25)23(11-14-6-3-4-9-19-14)12-15-7-8-17(24)20-15/h3-4,6,9-10,15H,2,5,7-8,11-12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
• InChIKey: FGBWRIJGRUBDIS-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-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-5-propyl-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-3-propyl-N-(2-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.761017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6509877
• LogD (pH = 7.4): 0.6667336
• Log P: 0.66880345
• 摩尔折射率: 94.2067 cm^3
• 极化性: 35.66754 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