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

• ChemBase编号: 858106
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2nc3c(n2C)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2nc3c(n2C)cccc3)nn(c1=O)C
• InChI: InChI=1S/C20H28N6O/c1-4-26-18(22-24(3)20(26)27)13-15-9-11-25(12-10-15)14-19-21-16-7-5-6-8-17(16)23(19)2/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: YAGMDWKBVGRTKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.031854417
• LogD (pH = 7.4): 1.7393749
• Log P: 2.2271028
• 摩尔折射率: 105.7558 cm^3
• 极化性: 41.643974 Å^3
• 极化表面积: 56.97 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 5