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

• ChemBase编号: 681570
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(ccn2)CCOC)CCC1)CC
• Canonical SMILES: COCCn1ccnc1CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H28N6O2/c1-4-23-16(19-20(2)17(23)24)14-6-5-8-21(12-14)13-15-18-7-9-22(15)10-11-25-3/h7,9,14H,4-6,8,10-13H2,1-3H3
• InChIKey: IRNJUWSGTPBXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20458439
• LogD (pH = 7.4): 0.6917662
• Log P: 0.74270505
• 摩尔折射率: 96.1145 cm^3
• 极化性: 36.70406 Å^3
• 极化表面积: 66.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.31
• 极化表面积: 70.11 Å^2
• 可自由旋转的化学键: 7