3-(1-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 471872
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H27N5O2/c1-2-22-16(18-19-17(22)24)13-5-7-20(8-6-13)15(23)11-21-10-12-3-4-14(21)9-12/h12-14H,2-11H2,1H3,(H,19,24)/t12-,14+/m1/s1
• InChIKey: KKINFSHMCPNYPZ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}piperidin-4-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}piperidin-4-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.512456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3087604
• LogD (pH = 7.4): -0.53853923
• Log P: 0.4272174
• 摩尔折射率: 90.7896 cm^3
• 极化性: 34.96602 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: 1.1
• LOG S: -2.57
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4