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

• ChemBase编号: 726041
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2[nH]c(nc2C)CC)CC1)C)CC
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H30N6O/c1-5-16-19-13(3)15(20-16)12-23-9-7-14(8-10-23)11-17-21-22(4)18(25)24(17)6-2/h14H,5-12H2,1-4H3,(H,19,20)
• InChIKey: LEYGZALBULPICO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7516092
• LogD (pH = 7.4): 0.4300453
• Log P: 1.400504
• 摩尔折射率: 99.113 cm^3
• 极化性: 37.757133 Å^3
• 极化表面积: 67.83 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: -0.78
• LOG S: -2.37
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6