1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 691264
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCN1C(=O)NCC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCCN1CCNC1=O)c1cccc(c1)C
• InChI: InChI=1S/C22H24FN5O/c1-16-4-2-7-20(12-16)28-15-18(14-24-8-10-27-11-9-25-22(27)29)21(26-28)17-5-3-6-19(23)13-17/h2-7,12-13,15,24H,8-11,14H2,1H3,(H,25,29)
• InChIKey: HJVJIKWFOVIZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.874187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29639348
• LogD (pH = 7.4): 1.8495228
• Log P: 3.2707567
• 摩尔折射率: 111.5842 cm^3
• 极化性: 43.95952 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.69
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7