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

• ChemBase编号: 340402
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-5-24-19(10-18(22-24)13(2)3)20(25)23-11-16(17(12-23)21(26)27)15-9-7-6-8-14(15)4/h6-10,13,16-17H,5,11-12H2,1-4H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: WUMSGTGPTJQGCM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.043669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.676788
• LogD (pH = 7.4): 0.012118177
• Log P: 3.1474473
• 摩尔折射率: 115.4869 cm^3
• 极化性: 39.38307 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5