(3S,4R)-4-(3-fluorophenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 725365
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(F)ccc2)C(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O3/c1-3-7-23-12(2)15(9-21-23)18(24)22-10-16(17(11-22)19(25)26)13-5-4-6-14(20)8-13/h4-6,8-9,16-17H,3,7,10-11H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: SDRDTRRIBRINKN-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.924681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61947286
• LogD (pH = 7.4): -0.9981035
• Log P: 2.2039182
• 摩尔折射率: 106.6654 cm^3
• 极化性: 35.50668 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: 1.87
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5