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

• ChemBase编号: 429103
• 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)CCn1nc(cc1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CCn1ccc(n1)C
• InChI: InChI=1S/C18H21FN4O2/c1-13-5-7-23(21-13)8-6-17(24)20-16-10-18(25)22(12-16)11-14-3-2-4-15(19)9-14/h2-5,7,9,16H,6,8,10-12H2,1H3,(H,20,24)
• InChIKey: QBXRLKLBTKRSIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.658537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7739534
• LogD (pH = 7.4): 0.7750147
• Log P: 0.7750283
• 摩尔折射率: 101.9856 cm^3
• 极化性: 34.61962 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: -3.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6