1-[(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)methyl]-4-phenylpyrrolidin-2-one

• ChemBase编号: 591995
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)CN1C(=O)CC(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1nc(nn1c1ccccc1)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-21-13-18(16-7-3-1-4-8-16)14-25(21)15-20-23-22(17-11-12-17)24-26(20)19-9-5-2-6-10-19/h1-10,17-18H,11-15H2
• InChIKey: OJNFTOPIKHBVMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6824603
• LogD (pH = 7.4): 3.682471
• Log P: 3.6824713
• 摩尔折射率: 105.2202 cm^3
• 极化性: 40.52534 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5