(2S)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 506140
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(cnn1)CC)CN1[C@H](C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: CCn1cnnc1CN1CCC[C@H]1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-2-26-15-23-25-20(26)14-27-12-6-9-18(27)21(28)24-17-8-3-4-10-19(17)29-16-7-5-11-22-13-16/h3-5,7-8,10-11,13,15,18H,2,6,9,12,14H2,1H3,(H,24,28)/t18-/m0/s1
• InChIKey: OOPZVPRNDDHNCA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.798187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0319031
• LogD (pH = 7.4): 1.2977141
• Log P: 1.3020251
• 摩尔折射率: 112.4761 cm^3
• 极化性: 41.938133 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.85
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7