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

• ChemBase编号: 419895
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1n[nH]c(c1C)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc(c1)F)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-12-13(2)22-23-17(12)6-7-18(25)21-16-9-19(26)24(11-16)10-14-4-3-5-15(20)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: AKBNZFZMOHZAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4739627
• LogD (pH = 7.4): 1.4741986
• Log P: 1.4742017
• 摩尔折射率: 97.0698 cm^3
• 极化性: 36.377182 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6