3-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}methyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 589820
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)Cn2nc3c(n2)cccc3)n[nH]c1=O
• InChI: InChI=1S/C18H23N7O2/c1-2-24-16(19-20-18(24)27)11-13-7-9-23(10-8-13)17(26)12-25-21-14-5-3-4-6-15(14)22-25/h3-6,13H,2,7-12H2,1H3,(H,20,27)
• InChIKey: IGDCBAMRPAJXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}methyl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-({1-[2-(1,2,3-benzotriazol-2-yl)acetyl]piperidin-4-yl}methyl)-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-{[1-(2H-1,2,3-benzotriazol-2-ylacetyl)piperidin-4-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1106552
• LogD (pH = 7.4): 1.1103532
• Log P: 1.1106595
• 摩尔折射率: 110.4206 cm^3
• 极化性: 38.705883 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5