2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 550210
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c1-12-8-16(20)24(22-12)11-17(25)21-15-9-18(26)23(10-15)7-6-13-2-4-14(19)5-3-13/h2-5,8,15H,6-7,9-11,20H2,1H3,(H,21,25)
• InChIKey: WQVJZHJZEOUSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.58
• 极化表面积: 93.25 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.662811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.064191125
• LogD (pH = 7.4): 0.08674632
• Log P: 0.0870418
• 摩尔折射率: 105.9949 cm^3
• 极化性: 35.775463 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6