1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 765703
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1n(c(cc1C)C)CCCN1C(=O)CCC1CCNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCCC1CCC(=O)N1CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H29FN4O/c1-16-13-17(2)26(24-16)12-4-11-25-20(7-8-21(25)27)9-10-23-15-18-5-3-6-19(22)14-18/h3,5-6,13-14,20,23H,4,7-12,15H2,1-2H3
• InChIKey: NZEBLXHSENPTLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-{2-[(3-fluorobenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2756789
• LogD (pH = 7.4): -0.11363525
• Log P: 1.8870374
• 摩尔折射率: 116.8426 cm^3
• 极化性: 40.327938 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.17
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9