N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(5-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 342250
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nccc1C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCn1nccc1C
• InChI: InChI=1S/C18H21FN4O2/c1-13-6-8-20-23(13)9-7-17(24)21-16-10-18(25)22(12-16)11-14-2-4-15(19)5-3-14/h2-6,8,16H,7,9-12H2,1H3,(H,21,24)
• InChIKey: CSAMUPXHUJPKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(5-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(5-methylpyrazol-1-yl)propanamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-3-(5-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.667915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84283495
• LogD (pH = 7.4): 0.8432146
• Log P: 0.84321946
• 摩尔折射率: 102.5438 cm^3
• 极化性: 34.62091 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.25
• LOG S: -3.5
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6