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

• ChemBase编号: 566690
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(c([nH]nc1C)C)CN(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CC1CN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C17H28N4O/c1-12-16(13(2)19-18-12)11-20(3)9-14-8-17(22)21(10-14)15-6-4-5-7-15/h14-15H,4-11H2,1-3H3,(H,18,19)
• InChIKey: FDVUKOVRFCMEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)pyrrolidin-2-one
• 别名: 1-cyclopentyl-4-{[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.047421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0089993
• LogD (pH = 7.4): -0.31219608
• Log P: 1.0369548
• 摩尔折射率: 89.6373 cm^3
• 极化性: 34.032394 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5