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

• ChemBase编号: 324982
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cn(nc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)F)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H24FN5O2/c1-3-21-19(27)17-8-16(23-18(26)14-9-22-24(2)11-14)12-25(17)10-13-5-4-6-15(20)7-13/h4-7,9,11,16-17H,3,8,10,12H2,1-2H3,(H,21,27)(H,23,26)/t16-,17+/m1/s1
• InChIKey: GJEHRIGWBHPGJF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
• 别名: (4R)-N-ethyl-1-(3-fluorobenzyl)-4-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.468995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1259581
• LogD (pH = 7.4): 0.7545155
• Log P: 0.77292466
• 摩尔折射率: 111.6486 cm^3
• 极化性: 37.7776 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6