N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 851231
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncn[nH]2)C1)Cc1c(F)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1F)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C17H21FN6O2/c1-2-19-16(25)14-7-12(22-17(26)15-20-10-21-23-15)9-24(14)8-11-5-3-4-6-13(11)18/h3-6,10,12,14H,2,7-9H2,1H3,(H,19,25)(H,22,26)(H,20,21,23)/t12-,14+/m1/s1
• InChIKey: JZNMFCAWHKDKRB-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: (4R)-N-ethyl-1-(2-fluorobenzyl)-4-[(1H-1,2,4-triazol-5-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 6.345613
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22848386
• LogD (pH = 7.4): -0.7605443
• Log P: -0.08904648
• 摩尔折射率: 95.0839 cm^3
• 极化性: 35.19069 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.86
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6