N-[(3R,5S)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(methylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 558047
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)Cc2cc(c(cc2)F)C)C(=O)NC)n(cnc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)F)NC(=O)c1cncn1C
• InChI: InChI=1S/C19H24FN5O2/c1-12-6-13(4-5-15(12)20)9-25-10-14(7-16(25)18(26)21-2)23-19(27)17-8-22-11-24(17)3/h4-6,8,11,14,16H,7,9-10H2,1-3H3,(H,21,26)(H,23,27)/t14-,16+/m1/s1
• InChIKey: MOBBZPHEISEDNY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(methylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(methylcarbamoyl)pyrrolidin-3-yl]-3-methylimidazole-4-carboxamide
• 别名: (4R)-1-(4-fluoro-3-methylbenzyl)-N-methyl-4-{[(1-methyl-1H-imidazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.326735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29409492
• LogD (pH = 7.4): 0.50315475
• Log P: 0.5268852
• 摩尔折射率: 100.7668 cm^3
• 极化性: 37.711353 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.26
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5