(3S,4S)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 681146
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C18H22N4O3/c1-4-22-12(3)16(11(2)20-22)17(23)21-9-13(14(10-21)18(24)25)15-7-5-6-8-19-15/h5-8,13-14H,4,9-10H2,1-3H3,(H,24,25)/t13-,14-/m1/s1
• InChIKey: OMCPJWFDCYLPGS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6853516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0847054
• LogD (pH = 7.4): -2.605913
• Log P: -0.29969606
• 摩尔折射率: 103.8847 cm^3
• 极化性: 34.83721 Å^3
• 极化表面积: 88.32 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: 1
• Log P: 0.25
• LOG S: -1.92
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4