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

• ChemBase编号: 329925
• 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)CC1CCN(Cc2ccc(n3ncnc3)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H25N7O/c1-2-25-18(22-23-19(25)27)11-15-7-9-24(10-8-15)12-16-3-5-17(6-4-16)26-14-20-13-21-26/h3-6,13-15H,2,7-12H2,1H3,(H,23,27)
• InChIKey: CWWNGFVUWDSSMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.535081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4396465
• LogD (pH = 7.4): 0.09052083
• Log P: 1.6600349
• 摩尔折射率: 105.2607 cm^3
• 极化性: 39.916725 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: 2.6
• LOG S: -4.1
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6