(5S)-5-({[(1-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 339111
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(ncc(c1)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1cnn(c1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21-9-8-19(24-21)16-25(13-17-5-4-10-22-11-17)14-18-12-23-26(15-18)20-6-2-1-3-7-20/h1-7,10-12,15,19H,8-9,13-14,16H2,(H,24,27)/t19-/m0/s1
• InChIKey: GZQGLDDMQQZMDX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(1-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(1-phenylpyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(1-phenyl-1H-pyrazol-4-yl)methyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -1.04
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 0.59

JChem

• 摩尔折射率: 105.3772 cm^3
• 极化性: 41.00068 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
• Acid pKa: 14.004861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29142824
• LogD (pH = 7.4): 1.6659328
• Log P: 1.8158946