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

• ChemBase编号: 430141
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ccc(n3ncnc3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H25N7O/c1-3-25-18(22-23(2)19(25)27)16-5-4-10-24(12-16)11-15-6-8-17(9-7-15)26-14-20-13-21-26/h6-9,13-14,16H,3-5,10-12H2,1-2H3
• InChIKey: QJYWXAFYDTWTKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55390775
• LogD (pH = 7.4): 1.2184261
• Log P: 2.010607
• 摩尔折射率: 105.4283 cm^3
• 极化性: 39.916725 Å^3
• 极化表面积: 69.86 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: 0
• Log P: -0.25
• LOG S: -2.98
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5