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

• ChemBase编号: 645030
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(ncc2)CC)CC1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H26N6O/c1-3-15-18-8-5-14(19-15)12-22-9-6-13(7-10-22)11-16-20-21-17(24)23(16)4-2/h5,8,13H,3-4,6-7,9-12H2,1-2H3,(H,21,24)
• InChIKey: JOMTYYZZMMDHFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56999993
• LogD (pH = 7.4): 2.159436
• Log P: 2.4534178
• 摩尔折射率: 93.1183 cm^3
• 极化性: 35.549763 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.33
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6