1-cyclopentyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 597846
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: n1c(C2CN(C(=O)C2)C2CCCC2)[nH]cc1c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1c[nH]c(n1)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H22FN3O2/c1-25-14-6-7-15(16(20)9-14)17-10-21-19(22-17)12-8-18(24)23(11-12)13-4-2-3-5-13/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,21,22)
• InChIKey: HTJMUKPTJGXUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-[4-(2-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.637488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3909242
• LogD (pH = 7.4): 2.5933497
• Log P: 2.5967133
• 摩尔折射率: 91.9073 cm^3
• 极化性: 36.590973 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -4.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4