(3S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 821137
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C(C)C
• InChI: InChI=1S/C19H24N4O3/c1-4-23-17(8-16(21-23)12(2)3)18(24)22-10-14(15(11-22)19(25)26)13-6-5-7-20-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: CNXQFZHGWFOQOD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.653752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19524777
• LogD (pH = 7.4): -1.7538112
• Log P: 0.423778
• 摩尔折射率: 108.2888 cm^3
• 极化性: 36.74616 Å^3
• 极化表面积: 88.32 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: 0.05
• LOG S: -1.85
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5