1-cyclopropyl-4-{[2-(2,3-dichloro-4-methylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 485243
• 分子式: C18H19Cl2N3O
• 平均质量: 364.26896
• 单一同位素质量: 363.0905176
• SMILES: c1(c2c(c(c(cc2)C)Cl)Cl)n(CC2CN(C(=O)C2)C2CC2)ccn1
• Canonical SMILES: O=C1CC(CN1C1CC1)Cn1ccnc1c1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C18H19Cl2N3O/c1-11-2-5-14(17(20)16(11)19)18-21-6-7-22(18)9-12-8-15(24)23(10-12)13-3-4-13/h2,5-7,12-13H,3-4,8-10H2,1H3
• InChIKey: RPRKVWQIPNHPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{[2-(2,3-dichloro-4-methylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{[2-(2,3-dichloro-4-methylphenyl)imidazol-1-yl]methyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[2-(2,3-dichloro-4-methylphenyl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9451365
• LogD (pH = 7.4): 3.4095998
• Log P: 3.4227922
• 摩尔折射率: 106.0679 cm^3
• 极化性: 37.44808 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.05
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4