(3S,4R)-4-(2-methoxyphenyl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 606761
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)22-9-13(8-20-22)18(23)21-10-15(16(11-21)19(24)25)14-6-4-5-7-17(14)26-3/h4-9,12,15-16H,10-11H2,1-3H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: DEYBBVHTJWSNDW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7095692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19265248
• LogD (pH = 7.4): -1.7040248
• Log P: 1.5980363
• 摩尔折射率: 107.6573 cm^3
• 极化性: 36.565166 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5