5-{[({3-[2-(4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 752626
• 分子式: C32H42N6O3
• 平均质量: 558.71428
• 单一同位素质量: 558.33183923
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCN(CC2)CCOc2cc(CN(CC3NC(=O)CC3)C)ccc2)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1cccc(c1)Cn1nc(cc1C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C32H42N6O3/c1-24-18-25(2)38(34-24)22-26-6-4-8-28(19-26)32(40)37-14-12-36(13-15-37)16-17-41-30-9-5-7-27(20-30)21-35(3)23-29-10-11-31(39)33-29/h4-9,18-20,29H,10-17,21-23H2,1-3H3,(H,33,39)
• InChIKey: AIKYKRFZZCBLSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({3-[2-(4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[({3-[2-(4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)(methyl)amino]methyl}pyrrolidin-2-one
• 别名: 5-{[{3-[2-(4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-piperazinyl)ethoxy]benzyl}(methyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.288274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3321389
• LogD (pH = 7.4): 1.491311
• Log P: 2.4957018
• 摩尔折射率: 173.2911 cm^3
• 极化性: 61.857067 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.69
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 11