(3S,4R)-4-(3-methoxyphenyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 704572
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H25N3O4/c1-12(2)17-9-18(22(3)21-17)19(24)23-10-15(16(11-23)20(25)26)13-6-5-7-14(8-13)27-4/h5-9,12,15-16H,10-11H2,1-4H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: SSESQOJVOUZLQB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.785158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39720446
• LogD (pH = 7.4): -1.1522394
• Log P: 2.1195467
• 摩尔折射率: 112.1603 cm^3
• 极化性: 38.3221 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: 0.93
• LOG S: -2.7
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5