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

• ChemBase编号: 636188
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1n(cnc1)CCOC)CC
• Canonical SMILES: COCCn1cncc1Cn1nc(n(c1=O)CC)C1CCNCC1
• InChI: InChI=1S/C16H26N6O2/c1-3-21-15(13-4-6-17-7-5-13)19-22(16(21)23)11-14-10-18-12-20(14)8-9-24-2/h10,12-13,17H,3-9,11H2,1-2H3
• InChIKey: FJMZWSJYCLOGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5-piperidin-4-yl-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: 1
• LogD (pH = 5.5): -3.639019
• LogD (pH = 7.4): -2.5482078
• Log P: 0.05058433
• 摩尔折射率: 91.5243 cm^3
• 极化性: 34.86842 Å^3
• 极化表面积: 74.99 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: 1
• Log P: -0.66
• LOG S: -2.39
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 7