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

• ChemBase编号: 566455
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc3ncn(c3cc2)CCO)CCC1)CC
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H24N6O3/c1-2-25-17(21-22-19(25)28)14-4-3-7-23(11-14)18(27)13-5-6-16-15(10-13)20-12-24(16)8-9-26/h5-6,10,12,14,26H,2-4,7-9,11H2,1H3,(H,22,28)
• InChIKey: PVJULOMYXKRIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49944046
• LogD (pH = 7.4): 0.5624238
• Log P: 0.5640599
• 摩尔折射率: 103.4244 cm^3
• 极化性: 39.917786 Å^3
• 极化表面积: 103.06 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: 5
• 质子供体: 2
• Log P: -1.69
• LOG S: -1.87
• 极化表面积: 109.04 Å^2
• 可自由旋转的化学键: 5