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

• ChemBase编号: 659376
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n(nnc2)c2ccccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-3-25-17(21-23(2)19(25)28)14-8-7-11-24(13-14)18(27)16-12-20-22-26(16)15-9-5-4-6-10-15/h4-6,9-10,12,14H,3,7-8,11,13H2,1-2H3
• InChIKey: JWHUDWIQANYCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-[1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]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): 1.5928472
• LogD (pH = 7.4): 1.5928475
• Log P: 1.5928475
• 摩尔折射率: 104.8178 cm^3
• 极化性: 39.429153 Å^3
• 极化表面积: 86.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.15
• LOG S: -2.31
• 极化表面积: 90.84 Å^2
• 可自由旋转的化学键: 4