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

• ChemBase编号: 836351
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(nc(n1)C1CCCC1)CN1C(=O)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1CN1CCCC1=O)C1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-25-16-10-5-4-9-15(16)23-17(13-22-12-6-11-18(22)24)20-19(21-23)14-7-2-3-8-14/h4-5,9-10,14H,2-3,6-8,11-13H2,1H3
• InChIKey: XEMXDRICSNMXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7888072
• LogD (pH = 7.4): 2.7888174
• Log P: 2.7888174
• 摩尔折射率: 96.3188 cm^3
• 极化性: 37.128597 Å^3
• 极化表面积: 60.25 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: 2.77
• LOG S: -4.05
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5