(3S,4S)-3-hydroxy-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 728468
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c1-22-18(11-15(21-22)14-5-3-2-4-6-14)20-19(26)24-12-16(17(25)13-24)23-7-9-27-10-8-23/h2-6,11,16-17,25H,7-10,12-13H2,1H3,(H,20,26)/t16-,17-/m0/s1
• InChIKey: DWBJDBVFGNXPQH-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-N-(2-methyl-5-phenylpyrazol-3-yl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.121481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21637872
• LogD (pH = 7.4): 0.9105965
• Log P: 0.9330408
• 摩尔折射率: 113.0693 cm^3
• 极化性: 40.13602 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.98
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3