5-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 454367
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C19H25FN4O2/c1-12(2)24(11-14-4-7-18(25)22-14)10-13-9-21-23-19(13)16-6-5-15(26-3)8-17(16)20/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: IMAVLOIUNFXFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 5-[({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• 别名: 5-{[{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.578331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8536398
• LogD (pH = 7.4): 0.7643633
• Log P: 2.3189487
• 摩尔折射率: 98.8584 cm^3
• 极化性: 38.835228 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -0.97
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5