(3S,4R)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 416594
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O2/c1-4-23-13(3)16(12(2)21-23)9-22-10-17(18(11-22)19(24)25)14-5-7-15(20)8-6-14/h5-8,17-18H,4,9-11H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: ITBTYCRDFBFDIB-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.345621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27668127
• LogD (pH = 7.4): -0.2771217
• Log P: -0.2750004
• 摩尔折射率: 106.4038 cm^3
• 极化性: 35.888462 Å^3
• 极化表面积: 58.36 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: 2.51
• LOG S: -5.93
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5