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

• ChemBase编号: 555113
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@H]1C[C@H](N(Cc2c(F)cccc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1F)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C19H24FN5O2/c1-3-21-19(27)17-9-14(22-18(26)16-8-12(2)23-24-16)11-25(17)10-13-6-4-5-7-15(13)20/h4-8,14,17H,3,9-11H2,1-2H3,(H,21,27)(H,22,26)(H,23,24)/t14-,17-/m0/s1
• InChIKey: NAONJVFKBNFARA-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-(2-fluorobenzyl)-4-{[(3-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.872145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15776421
• LogD (pH = 7.4): 0.68578243
• Log P: 0.7006199
• 摩尔折射率: 100.9016 cm^3
• 极化性: 37.77951 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.38
• LOG S: -2.91
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6