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

• ChemBase编号: 645148
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CC(=O)N(C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCn1nc(cc1C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13-9-14(2)24(22-13)8-7-18(25)21-17-10-19(26)23(12-17)11-15-3-5-16(20)6-4-15/h3-6,9,17H,7-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: DANMLEZWPHYPNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.729823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9715588
• LogD (pH = 7.4): 0.9745513
• Log P: 0.9745896
• 摩尔折射率: 107.1353 cm^3
• 极化性: 36.3755 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: 2.52
• LOG S: -4.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6