1-{4-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}imidazolidin-2-one

• ChemBase编号: 378853
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: n1(c(c(cn1)C(NCc1ccc(N2C(=O)NCC2)cc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C26H27N5O/c1-18(28-16-20-10-12-22(13-11-20)30-15-14-27-26(30)32)24-17-29-31(19(24)2)25-9-5-7-21-6-3-4-8-23(21)25/h3-13,17-18,28H,14-16H2,1-2H3,(H,27,32)
• InChIKey: OQCMKPXRPXJSQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}amino)methyl]phenyl}imidazolidin-2-one
• 别名: 1-{4-[({1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93831885
• LogD (pH = 7.4): 2.5997095
• Log P: 3.7678814
• 摩尔折射率: 127.8823 cm^3
• 极化性: 50.506252 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -6.3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6