(3S,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 823060
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cn(nc2)CC)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-3-21-9-13(8-19-21)17(22)20-10-15(16(11-20)18(23)24)14-7-5-4-6-12(14)2/h4-9,15-16H,3,10-11H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: KWSBIPSXOFZTOK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-ethylpyrazole-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9965336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33908182
• LogD (pH = 7.4): -1.3088828
• Log P: 1.8525538
• 摩尔折射率: 101.8165 cm^3
• 极化性: 33.951553 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4