benzyl N-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}carbamate

• ChemBase编号: 781312
• 分子式: C17H17F3N4O3
• 平均质量: 382.3370896
• 单一同位素质量: 382.12527508
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(NC(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(NC1CCN(C1)C(=O)c1[nH]nc(c1)C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C17H17F3N4O3/c18-17(19,20)14-8-13(22-23-14)15(25)24-7-6-12(9-24)21-16(26)27-10-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H,21,26)(H,22,23)
• InChIKey: RFJOCPGZQJHBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}carbamate
• IUPAC传统名: benzyl N-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl}carbamate
• 别名: benzyl (1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)carbamate

理论计算性质

JChem

• Acid pKa: 8.3380575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0723362
• LogD (pH = 7.4): 2.0267706
• Log P: 2.072951
• 摩尔折射率: 90.2928 cm^3
• 极化性: 33.08991 Å^3
• 极化表面积: 87.32 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: 1.4
• LOG S: -3.18
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6