1-cyclopropyl-4-[({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 823392
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCC1CN(C(=O)C1)C1CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCC1CC(=O)N(C1)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C26H30N4O/c1-18-6-8-24(9-7-18)30-17-22(26(28-30)21-5-3-4-19(2)12-21)15-27-14-20-13-25(31)29(16-20)23-10-11-23/h3-9,12,17,20,23,27H,10-11,13-16H2,1-2H3
• InChIKey: DWSZISYUMDCZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.19
• LOG S: -5.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 124.9203 cm^3
• 极化性: 49.805897 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0780145
• LogD (pH = 7.4): 2.0138717
• Log P: 4.275391