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

• ChemBase编号: 763402
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n(n3cnnc3)c(c2)C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C18H26N8O/c1-4-25-17(21-22-18(25)27)15-5-7-23(8-6-15)10-16-9-13(2)26(14(16)3)24-11-19-20-12-24/h9,11-12,15H,4-8,10H2,1-3H3,(H,22,27)
• InChIKey: WDBVSRZVQAPBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.530705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4023712
• LogD (pH = 7.4): -1.7409096
• Log P: -0.43630958
• 摩尔折射率: 108.6584 cm^3
• 极化性: 38.657787 Å^3
• 极化表面积: 83.58 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: 1
• Log P: 1.39
• LOG S: -3.09
• 极化表面积: 89.56 Å^2
• 可自由旋转的化学键: 5