1-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 330742
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1(c(nn(c1=O)CC(=O)N1[C@H]2C[C@H](NC2)C1)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]1CN2)Cn1nc(n(c1=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-19(24-13-16-11-18(24)12-22-16)14-25-21(28)26(17-9-5-2-6-10-17)20(23-25)15-7-3-1-4-8-15/h1-10,16,18,22H,11-14H2/t16-,18-/m0/s1
• InChIKey: DAHXRNKMCFHNLO-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-3,4-diphenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-4,5-diphenyl-1,2,4-triazol-3-one
• 别名: 2-{2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-2-oxoethyl}-4,5-diphenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.51518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.202846
• LogD (pH = 7.4): -0.23242883
• Log P: 1.99006
• 摩尔折射率: 104.0995 cm^3
• 极化性: 40.086124 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 4