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

• ChemBase编号: 600092
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncnn2CC)CC1)Cc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H25N7O/c1-2-26-17(20-14-21-26)13-24-10-8-16(9-11-24)18-22-23-19(27)25(18)12-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,23,27)
• InChIKey: CNGMOXKJBVEYJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35612965
• LogD (pH = 7.4): 1.6507305
• Log P: 1.7707045
• 摩尔折射率: 115.1669 cm^3
• 极化性: 39.17205 Å^3
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.25
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6