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

• ChemBase编号: 525865
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@H]1[C@@H](C1)c1ccccc1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-24-26(22(28)25(16)13-12-17-8-4-2-5-9-17)15-21(27)23-20-14-19(20)18-10-6-3-7-11-18/h2-11,19-20H,12-15H2,1H3,(H,23,27)/t19-,20+/m0/s1
• InChIKey: CLKUBWWNEXXOIV-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-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: 15.11713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7596862
• LogD (pH = 7.4): 2.7596862
• Log P: 2.7596862
• 摩尔折射率: 106.9079 cm^3
• 极化性: 41.158733 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.16
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7