(5S)-5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 652085
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(cn(nc1)CC)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C17H23N5O/c1-2-22-12-15(9-19-22)11-21(10-14-5-7-18-8-6-14)13-16-3-4-17(23)20-16/h5-9,12,16H,2-4,10-11,13H2,1H3,(H,20,23)/t16-/m0/s1
• InChIKey: YWLCCOLOMPPQBN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(1-ethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(1-ethylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.060612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1615106
• LogD (pH = 7.4): 0.31277955
• Log P: 0.5147441
• 摩尔折射率: 100.6675 cm^3
• 极化性: 34.324303 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.83
• LOG S: -0.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7