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

• ChemBase编号: 565316
• 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(Cc2ncnn2CC)CCC1)c1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H25N7O/c1-3-25-17(20-14-21-25)13-24-11-7-8-15(12-24)18-22-23(2)19(27)26(18)16-9-5-4-6-10-16/h4-6,9-10,14-15H,3,7-8,11-13H2,1-2H3
• InChIKey: BNSNWHFDRLKYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-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): 1.4935428
• LogD (pH = 7.4): 2.068226
• Log P: 2.0837734
• 摩尔折射率: 115.0746 cm^3
• 极化性: 39.157795 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: 0.39
• LOG S: -2.21
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 5