2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide

• ChemBase编号: 821433
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@H]1[C@@H](C1)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-15-23-25(21(27)24(15)13-16-8-4-2-5-9-16)14-20(26)22-19-12-18(19)17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: DVVBQHXZAMOSCY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(1R*,2S*)-2-phenylcyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.126909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.471025
• LogD (pH = 7.4): 2.471025
• Log P: 2.471025
• 摩尔折射率: 102.1529 cm^3
• 极化性: 39.315575 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.7
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6