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

• ChemBase编号: 783496
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nn(c1=O)C)C1CN(C/C(=C/C)/C)CCC1)c1ccccc1
• Canonical SMILES: C/C=C(/CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)\C
• InChI: InChI=1S/C19H26N4O/c1-4-15(2)13-22-12-8-9-16(14-22)18-20-21(3)19(24)23(18)17-10-6-5-7-11-17/h4-7,10-11,16H,8-9,12-14H2,1-3H3/b15-4+
• InChIKey: QXTFSHDMPQIOAI-SYZQJQIISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4953423
• LogD (pH = 7.4): 3.157627
• Log P: 3.5492315
• 摩尔折射率: 97.4271 cm^3
• 极化性: 37.153774 Å^3
• 极化表面积: 39.15 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.46
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4