N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 511508
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(ncn(n1)CC)NC(=O)c1ccc(CN2CCN(CC2)CCO)cc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ncn(n1)CC
• InChI: InChI=1S/C18H26N6O2/c1-2-24-14-19-18(21-24)20-17(26)16-5-3-15(4-6-16)13-23-9-7-22(8-10-23)11-12-25/h3-6,14,25H,2,7-13H2,1H3,(H,20,21,26)
• InChIKey: HEKWRWOWOCZGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 10.92805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5778321
• LogD (pH = 7.4): 0.19157939
• Log P: 0.94047934
• 摩尔折射率: 115.2487 cm^3
• 极化性: 38.311802 Å^3
• 极化表面积: 86.52 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: 6
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.91
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 7