3-amino-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 346684
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(C(=O)O)(CC2)N)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(C1)(N)C(=O)O)n1nc(cc1C)C
• InChI: InChI=1S/C17H21FN4O2/c1-11-7-12(2)22(20-11)15-4-3-14(18)8-13(15)9-21-6-5-17(19,10-21)16(23)24/h3-4,7-8H,5-6,9-10,19H2,1-2H3,(H,23,24)
• InChIKey: AOMQLDKTTFBERK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1456786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0975199
• LogD (pH = 7.4): -1.0083852
• Log P: -1.0054564
• 摩尔折射率: 89.5608 cm^3
• 极化性: 34.48323 Å^3
• 极化表面积: 84.38 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: 2
• Log P: 1.5
• LOG S: -4.97
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4