1-({1-[(3-methoxyphenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}methyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 519471
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(nc(n1)C)Cc1cc(OC)ccc1)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)Cn1nc(nc1CN1CC(CC1=O)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-16-23-21(26(24-16)13-17-7-6-10-20(11-17)28-2)15-25-14-19(12-22(25)27)18-8-4-3-5-9-18/h3-11,19H,12-15H2,1-2H3
• InChIKey: PPZNAGDSVLWEHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-methoxyphenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}methyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-({2-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}methyl)-4-phenylpyrrolidin-2-one
• 别名: 1-{[1-(3-methoxybenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-4-phenylpyrrolidin-2-one

理论计算性质

Provided by Chembridge

• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 119.4385 cm^3
• 极化性: 41.16507 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8454194
• LogD (pH = 7.4): 2.8454545
• Log P: 2.845455