4-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 644583
• 分子式: C17H18ClFN4O2
• 平均质量: 364.8018232
• 单一同位素质量: 364.11023174
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C17H18ClFN4O2/c1-10-15(18)16(22(2)21-10)17(25)20-13-7-14(24)23(9-13)8-11-4-3-5-12(19)6-11/h3-6,13H,7-9H2,1-2H3,(H,20,25)
• InChIKey: WFGXJPHVMHMWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.447478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2416373
• LogD (pH = 7.4): 1.2416604
• Log P: 1.241661
• 摩尔折射率: 103.1401 cm^3
• 极化性: 34.49337 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4