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

• ChemBase编号: 852407
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)C
• InChI: InChI=1S/C18H24N4O2/c1-4-22-13(3)15(12(2)20-22)9-21-10-16(17(11-21)18(23)24)14-5-7-19-8-6-14/h5-8,16-17H,4,9-11H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: NFLDZTRSXRGPSR-DLBZAZTESA-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-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1937232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6723218
• LogD (pH = 7.4): -1.6384552
• Log P: -1.6367801
• 摩尔折射率: 104.0305 cm^3
• 极化性: 35.316563 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.19
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5