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

• ChemBase编号: 536191
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(n2c(ncc2)C(C)C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-5-24-16(21-22-19(24)27)12-15-6-9-23(10-7-15)18(26)14(4)25-11-8-20-17(25)13(2)3/h8,11,13-15H,5-7,9-10,12H2,1-4H3,(H,22,27)
• InChIKey: LYAJJRJWRCTEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[2-(2-isopropylimidazol-1-yl)propanoyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.687189
• LogD (pH = 7.4): 1.5049627
• Log P: 1.6378793
• 摩尔折射率: 102.8699 cm^3
• 极化性: 39.38421 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.32
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6