(2S)-N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 443007
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1c(onc1c1cnccc1)[C@H]1N(C(=O)Nc2c(nn(c2)C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1cccnc1)Nc1cn(nc1C)C
• InChI: InChI=1S/C17H19N7O2/c1-11-13(10-23(2)21-11)19-17(25)24-8-4-6-14(24)16-20-15(22-26-16)12-5-3-7-18-9-12/h3,5,7,9-10,14H,4,6,8H2,1-2H3,(H,19,25)/t14-/m0/s1
• InChIKey: VLEJPTNUWUXIOL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(1,3-dimethylpyrazol-4-yl)-2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.167991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4254565
• LogD (pH = 7.4): 1.4313222
• Log P: 1.43147
• 摩尔折射率: 117.9822 cm^3
• 极化性: 35.61101 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.42
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3