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

• ChemBase编号: 594104
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C19H24N6O2/c1-3-25-16(22-23-19(25)27)11-13-6-8-24(9-7-13)18(26)17-20-14-5-4-12(2)10-15(14)21-17/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,20,21)(H,23,27)
• InChIKey: PIYAKXYUUAXIED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.041554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.953556
• LogD (pH = 7.4): 1.9455283
• Log P: 1.9541461
• 摩尔折射率: 101.4829 cm^3
• 极化性: 39.28987 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.62
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4