1-(4-methoxyphenyl)-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 390135
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)OC)CC(=O)N1C(CCC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(n(c1=O)CC(=O)N1CCCC1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-16-7-6-14-24(16)20(27)15-25-21(17-8-4-3-5-9-17)23-26(22(25)28)18-10-12-19(29-2)13-11-18/h3-5,8-13,16H,6-7,14-15H2,1-2H3
• InChIKey: ICNVVUXNLZWBRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(4-methoxyphenyl)-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-phenyl-1,2,4-triazol-3-one
• 别名: 2-(4-methoxyphenyl)-4-[2-(2-methyl-1-pyrrolidinyl)-2-oxoethyl]-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.1456375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1827207
• LogD (pH = 7.4): 3.1827207
• Log P: 3.1827207
• 摩尔折射率: 109.5303 cm^3
• 极化性: 41.806004 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.05
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5