(3S,4S)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 645131
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ncc[nH]2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1[nH]ccn1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C18H16FN5O3/c19-13-4-2-1-3-10(13)14-7-15(23-22-14)17(25)24-8-11(12(9-24)18(26)27)16-20-5-6-21-16/h1-7,11-12H,8-9H2,(H,20,21)(H,22,23)(H,26,27)/t11-,12-/m1/s1
• InChIKey: JXVJCTOZYFPNMX-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(1H-imidazol-2-yl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.676561
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.29453695
• LogD (pH = 7.4): -1.2311124
• Log P: -0.2557734
• 摩尔折射率: 93.9979 cm^3
• 极化性: 36.063515 Å^3
• 极化表面积: 114.97 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: 5
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 114.97 Å^2
• 可自由旋转的化学键: 4